InChI=1/C14H12O2/c1-11(15)16-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3

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Search term: MISFQCBPASYYGV-UHFFFAOYAB
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Inherent Properties, Identifiers and References

ChemSpider ID:	306959
Empirical Formula:	C₁₄H₁₂O₂
Molecular Weight:	212.2439
Nominal Mass:	212 Da
Average Mass:	212.2439 Da
Monoisotopic Mass:	212.08373 Da

Systematic Name:

(4-phenylphenyl) acetate

SMILES:

O=C(Oc1ccc(cc1)c2ccccc2)C

InChI:

InChI=1/C14H12O2/c1-11(15)16-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3

InChIKey:

MISFQCBPASYYGV-UHFFFAOYAB

Std. InChI:

InChI=1S/C14H12O2/c1-11(15)16-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3

Std. InChIKey:

MISFQCBPASYYGV-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 85-87

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 196

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

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

[1,1'-biphenyl]-4-ol, acetate

4-Biphenylol, acetate

Biphenyl-4-yl acetate

p-Phenylphenyl acetate

[1,1'-Biphenyl]-4-ol, 4-acetate

148-86-7 [RN]

4-Acetoxybiphenyl

4-biphenylyl acetate

Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	3.56	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.559	Molar Refractivity:	62.18 cm³
Molar Volume:	192.3 cm³	Polarizability:	24.65 10^-24cm³
Surface Tension:	39.4 dyne/cm	Density:	1.103 g/cm³
Flash Point:	116 °C	Enthalpy of Vaporization:	57.58 kJ/mol
Boiling Point:	333 °C at 760 mmHg	Vapour Pressure:	0.000141 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-005  (Modified Grain method)
    MP  (exp database):  89 deg C
    Subcooled liquid VP: 0.000321 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  51.7
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.197E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -3.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9488
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4988
   Biowin6 (MITI Non-Linear Model):   0.4863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2877
 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):  0.0428 Pa (0.000321 mm Hg)
  Log Koa (Koawin est  ): 7.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-005 
       Octanol/air (Koa) model:  2.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00558 
       Octanol/air (Koa) model:  0.000216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9176 E-12 cm3/molecule-sec
      Half-Life =     1.807 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2738
      Log Koc:  3.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.269E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.322  days   
  Kb Half-Life at pH 7:      63.224  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.882 (BCF = 76.28)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      172.8  hours   (7.199 days)
    Half-Life from Model Lake :       2007  hours   (83.62 days)

 Removal In Wastewater Treatment:
    Total removal:              10.29  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.87  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.61            43.4         1000       
   Water     24              360          1000       
   Soil      72.6            720          1000       
   Sediment  0.788           3.24e+003    0          
     Persistence Time: 480 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 3, 9, 0, 0, 12, 2, 1, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00