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4-isopropylphenol

ChemSpider ID: 7185
Molecular Formula: C₉H₁₂O
Average mass: 136.190994 Da
Monoisotopic mass: 136.088821 Da
Systematic name

4-Isopropylphenol
SMILES and InChIs

SMILES:

Oc1ccc(cc1)C(C)C Copied

Std. InChI:

InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 Copied

Std. InChIKey:

YQUQWHNMBPIWGK-UHFFFAOYSA-N Copied
Cite this record
CSID:7185, http://www.chemspider.com/Chemical-Structure.7185.html (accessed 20:17, May 20, 2013) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

25168-06-3 [RN]

4-(Propan-2-Yl)Phenol

4-isopropylphenol [ACD/IUPAC Name]

Phenol, 4- (1-methylethyl)-

phenol, 4-(1-methylethyl)-

1363564

1-Hydroxy-4-(1-methylethyl)benzene; 4-Hydroxycumene; 4-Isopropylphenol; p-Hydroxycumene; p-Isopropylphenol

1-Hydroxy-4-isopropylbenzene

202-798-8 [EINECS]

4-(1-Methylethyl)phenol

More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

175404_ALDRICH [DBID]

59726_FLUKA [DBID]

BRN 1363564 [DBID]

MFCD00002372 [DBID]

NSC 1888 [DBID]

NSC1888 [DBID]

W505307_ALDRICH [DBID]

ZINC01577074 [DBID]

ChemSpider Searches

Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

59-62 deg C (59-62 °C) SynQuest

61 °C Tokyo Chemical Industry Ltd

59-61 deg C (59-61 °C) Alfa Aesar

Experimental Boiling Point:

211-212 deg C (211-212 °C) Alfa Aesar
Experimental Flash Point:

108 deg C (108 °C) Alfa Aesar

Predicted Physico-chemical Properties

Predicted Melting Point:

59-61 deg C (59-61 °C) J and K Scientific

61 °C Tokyo Chemical Industry Ltd

61 deg C (61 °C) Tokyo Chemical Industry Ltd

Miscellaneous
- Safety:
  
  DANGER: CORROSIVE, burns skin and eyes Alfa Aesar

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.986	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.99	ACD/LogD (pH 7.4):	2.99
ACD/BCF (pH 5.5):	109.40	ACD/BCF (pH 7.4):	109.23
ACD/KOC (pH 5.5):	1002.62	ACD/KOC (pH 7.4):	1001.03
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	20.23 Å²
Index of Refraction:	1.526	Molar Refractivity:	42.319 cm³
Molar Volume:	137.936 cm³	Polarizability:	16.777 10^-24cm³
Surface Tension:	35.7700004577637 dyne/cm	Density:	0.987 g/cm³
Flash Point:	95.255 °C	Enthalpy of Vaporization:	46.302 kJ/mol
Boiling Point:	208.602 °C at 760 mmHg	Vapour Pressure:	0.146999999880791 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.97
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0151  (Modified Grain method)
    MP  (exp database):  62.3 deg C
    BP  (exp database):  230 deg C
    VP  (exp database):  4.52E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.106 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1102
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2797.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-006  atm-m3/mole
   Group Method:   1.51E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -4.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8797  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3951
   Biowin6 (MITI Non-Linear Model):   0.4661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2946
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 7.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  4.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.00035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5197 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      453.7  hours   (18.9 days)
    Half-Life from Model Lake :       5047  hours   (210.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.80  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.578           6.04         1000       
   Water     25.6            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.355           3.24e+003    0          
     Persistence Time: 459 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.12
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	AChE, acetylcholinesterase	1eve	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00

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4-isopropylphenol

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