ChemSpider | Vanillyl alcohol

Names and Identifiers

Names and Synonyms
Database ID(s)

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4-(hydroxymethyl)-2-methoxyphenol [ACD/IUPAC Name]

4-(Hydroxyméthyl)-2-méthoxyphénol

4-hydroxy-3-methoxybenzyl alcohol

benzenemethanol, 4-hydroxy-3-methoxy-

Vanillyl alcohol

207-852-4 [EINECS]

3-Methoxy-4-hydroxybenzyl alcohol

498-00-0 [RN]

4-hydroxy-3-methoxybenzenemethanol

4-hydroxy-3-methoxy-benzenemethanol

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

175536_ALDRICH [DBID]

55570_FLUKA [DBID]

AI3-24186 [DBID]

AIDS017863 [DBID]

AIDS-017863 [DBID]

bmse000444 [DBID]

c0588 [DBID]

C06317 [DBID]

CHEBI:18353 [DBID]

FEMA No. 3737 [DBID]

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Data supplied by datasources and users.

predicted physchem properties
- Melting Point: 114
  - units: deg C

experimental physchem properties
- Melting Point: 113-115
- Melting Point: 113 - 115 C
  - units:
- Boiling Point: (decomposes at the melting point)
  - units: °C

miscellaneous

Appearance: white or colourless crystals with a mild, sweet, balsamic, vanilla-like odour

Appearance: crystalline white to off-white powder
Stability: Stable. Incompatible with strong oxidizing agents, strong acids.
Safety: WARNING: Irritates lungs, eyes, skin
Safety: Safety glasses.

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

ACD/LogP:	0.195	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.19	ACD/LogD (pH 7.4):	0.19
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	30.39	ACD/KOC (pH 7.4):	30.28
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	49.69 Å²
Index of Refraction:	1.57	Molar Refractivity:	41.264 cm³
Molar Volume:	125.682 cm³	Polarizability:	16.358 10^-24cm³
Surface Tension:	48.9850006103516 dyne/cm	Density:	1.227 g/cm³
Flash Point:	143.157 °C	Enthalpy of Vaporization:	58.507 kJ/mol
Boiling Point:	313.098 °C at 760 mmHg	Vapour Pressure:	0 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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-005  (Modified Grain method)
    MP  (exp database):  115 deg C
    Subcooled liquid VP: 0.000208 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):  1.03e+005
       log Kow used: 0.42 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1634e+005 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-012  atm-m3/mole
   Group Method:   4.66E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.298E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -10.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0806
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0167  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8716  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6435
   Biowin6 (MITI Non-Linear Model):   0.7587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8544
 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):  0.0277 Pa (0.000208 mm Hg)
  Log Koa (Koawin est  ): 10.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.0118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00389 
       Mackay model           :  0.00858 
       Octanol/air (Koa) model:  0.485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1644 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.43
      Log Koc:  1.266 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.56E+008  hours   (6.5E+006 days)
    Half-Life from Model Lake : 1.702E+009  hours   (7.091E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000109        6.24         1000       
   Water     37.7            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 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
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.32
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	TK, thymidine kinase	1kim	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	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	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
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00

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Vanillyl alcohol

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