ChemSpider 2D Image | Cinnamyl alcohol | C9H10O

Cinnamyl alcohol

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID21105870
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(E)-Cinnamic alcohol
(2E)-3-Phenyl-2-propen-1-ol [ACD/IUPAC Name]
(2E)-3-Phenyl-2-propen-1-ol [German] [ACD/IUPAC Name]
(2E)-3-Phényl-2-propén-1-ol [French] [ACD/IUPAC Name]
(2E)-3-phenylprop-2-en-1-ol
(E)-3-phenylprop-2-en-1-ol
(E)-cinnamyl alcohol
104-54-1 [RN]
2-Propen-1-ol, 3-phenyl-, (2E)- [ACD/Index Name]
3-phenylprop-2-en-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

108197_ALDRICH [DBID]
96330_FLUKA [DBID]
AI3-00949 [DBID]
BRN 1903999 [DBID]
CCRIS 3191 [DBID]
CHEBI:33227 [DBID]
FEMA No. 2294 [DBID]
HSDB 5011 [DBID]
LS-2357 [DBID]
MFCD00002921 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 250.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 124.8±14.5 °C
Index of Refraction: 1.599
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.31
ACD/KOC (pH 5.5): 197.59
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.31
ACD/KOC (pH 7.4): 197.59
Polar Surface Area: 20 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 127.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.84
    Log Kow (Exper. database match) =  1.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00268  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  250 deg C
    VP  (exp database):  2.40E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0288 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):  6188
       log Kow used: 1.95 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7481.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   8.68E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.646E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (exp database)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9705
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0846  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7885  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5770
   Biowin6 (MITI Non-Linear Model):   0.6777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5888
 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):  3.84 Pa (0.0288 mm Hg)
  Log Koa (Koawin est  ): 7.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-007 
       Octanol/air (Koa) model:  3.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.82E-005 
       Mackay model           :  6.25E-005 
       Octanol/air (Koa) model:  0.000271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6422 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.2422 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.082 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.854 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.28
      Log Koc:  1.727 

 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 = 0.152 (BCF = 1.417)
       log Kow used: 1.95 (expkow database)

 Volatilization from Water:
    Henry LC:  8.68E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7815  hours   (325.6 days)
    Half-Life from Model Lake : 8.535E+004  hours   (3556 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.207           2.05         1000       
   Water     31.4            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 435 hr




                    

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