ChemSpider 2D Image | Cinnamyl formate | C10H10O2

Cinnamyl formate

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID7426

More details:






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

2-Propen-1-ol, 3-phenyl-, formate [ACD/Index Name]
3-Phenylprop-2-en-1-yl formate
Cinnamyl formate
Cinnamylformiat [German] [ACD/IUPAC Name]
Formiate de cinnamyle [French] [ACD/IUPAC Name]
104-65-4 [RN]
3-Phenyl-2-propen-1-ol formate
Cinnamyl alcohol formate
MFCD00021048 [MDL number]

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

PubChem Substance ID 24891849 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 252.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 127.7±9.3 °C
Index of Refraction: 1.560
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.12
ACD/KOC (pH 5.5): 435.46
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.12
ACD/KOC (pH 7.4): 435.46
Polar Surface Area: 26 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 150.6±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0245  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  0 deg C
    BP  (exp database):  252 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  725.1
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.211E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9726
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0030  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8476  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6762
   Biowin6 (MITI Non-Linear Model):   0.7985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6279
 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):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 5.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  8.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  6.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7276 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.3276 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.149 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.906 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): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  294.2
      Log Koc:  2.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.253E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.527  hours  
  Kb Half-Life at pH 7:       1.886  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.072 (BCF = 11.79)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      154.1  hours   (6.421 days)
    Half-Life from Model Lake :       1788  hours   (74.49 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.237           2.08         1000       
   Water     28.9            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 428 hr




                    

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