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3,5-Dimethoxybenzyl alcohol

ChemSpider ID: 62918
Molecular Formula: C₉H₁₂O₃
Average mass: 168.189804 Da
Monoisotopic mass: 168.078644 Da
Systematic name

(3,5-Dimethoxyphenyl)methanol
SMILES and InChIs

SMILES:

O(c1cc(cc(OC)c1)CO)C Copied

Std. InChI:

InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3 Copied

Std. InChIKey:

AUDBREYGQOXIFT-UHFFFAOYSA-N Copied
Cite this record
CSID:62918, http://www.chemspider.com/Chemical-Structure.62918.html (accessed 13:51, May 19, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

50 °C Tokyo Chemical Industry Ltd

46-50 deg C (46-50 °C) Alfa Aesar

46-50 deg C (46-50 °C) (Manchester Organics [V23981])

Experimental Boiling Point:

183-186 deg C / 20 mm (336.4455-340.3633 °C / 760 mmHg) Alfa Aesar

183-186 deg C / 20 mm (336.4455-340.3633 °C / 760 mmHg) (Manchester Organics [V23981])

Experimental Flash Point:

110 deg C (110 °C) Alfa Aesar

Predicted Physico-chemical Properties

Predicted Melting Point:

43-46 deg C (43-46 °C) J and K Scientific

50 °C Tokyo Chemical Industry Ltd

50 deg C (50 °C) Tokyo Chemical Industry Ltd

Miscellaneous
- Appearance:
  
  White powder (Novochemy [NC-30123])
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar

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

ACD/LogP:	1.102	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.10	ACD/LogD (pH 7.4):	1.10
ACD/BCF (pH 5.5):	4.05	ACD/BCF (pH 7.4):	4.05
ACD/KOC (pH 5.5):	94.68	ACD/KOC (pH 7.4):	94.68
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	38.69 Å²
Index of Refraction:	1.521	Molar Refractivity:	46.061 cm³
Molar Volume:	151.255 cm³	Polarizability:	18.26 10^-24cm³
Surface Tension:	37.443000793457 dyne/cm	Density:	1.112 g/cm³
Flash Point:	134.709 °C	Enthalpy of Vaporization:	56.929 kJ/mol
Boiling Point:	299.13 °C at 760 mmHg	Vapour Pressure:	0.00100000004749745 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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000244  (Modified Grain method)
    Subcooled liquid VP: 0.000539 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):  1.781e+004
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-010  atm-m3/mole
   Group Method:   3.08E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.032E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -7.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0900
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7331
   Biowin6 (MITI Non-Linear Model):   0.8312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8721
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0719 Pa (0.000539 mm Hg)
  Log Koa (Koawin est  ): 8.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-005 
       Octanol/air (Koa) model:  0.000137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0682 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.397 (BCF = 0.4006)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.465E+004  hours   (1027 days)
    Half-Life from Model Lake : 2.691E+005  hours   (1.121E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           1.25         1000       
   Water     39.6            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0843          3.24e+003    0          
     Persistence Time: 403 hr

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
Kinases	TK, thymidine kinase	1kim	0.07
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Trypsin	1bju	0.00

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3,5-Dimethoxybenzyl alcohol

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Std. InChIKey:

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3,5-Dimethoxybenzyl alcohol

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