ChemSpider 2D Image | Propyl (2Z)-3-(2-furyl)acrylate | C10H12O3

Propyl (2Z)-3-(2-furyl)acrylate

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID4940517
  • Double-bond stereo - Double-bond stereo


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

(2Z)-3-(2-Furyl)acrylate de propyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-furanyl)-, propyl ester, (2Z)- [ACD/Index Name]
Propyl (2Z)-3-(2-furyl)acrylate [ACD/IUPAC Name]
Propyl-(2Z)-3-(2-furyl)acrylat [German] [ACD/IUPAC Name]
210-780-6 [EINECS]
2-Furanacrylic acid, propyl ester
2-PROPENOIC ACID, 3-(2-FURANYL)-, PROPYL ESTER
623-22-3 [RN]
FEMA 2945
propyl (2Z)-3-(furan-2-yl)prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA No. 2945 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 254.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 107.4±20.4 °C
Index of Refraction: 1.515
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.39
ACD/KOC (pH 5.5): 775.29
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.39
ACD/KOC (pH 7.4): 775.29
Polar Surface Area: 39 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 166.2±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0345  (Modified Grain method)
    Subcooled liquid VP: 0.0351 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):  267
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.064E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -3.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9412  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8167  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6560
   Biowin6 (MITI Non-Linear Model):   0.7437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5470
 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):  4.68 Pa (0.0351 mm Hg)
  Log Koa (Koawin est  ): 6.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-007 
       Octanol/air (Koa) model:  4.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-005 
       Mackay model           :  5.13E-005 
       Octanol/air (Koa) model:  3.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9705 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.6305 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.105 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.017 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.614E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.285  years  
  Kb Half-Life at pH 7:      22.845  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.386 (BCF = 24.31)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      109.3  hours   (4.556 days)
    Half-Life from Model Lake :       1305  hours   (54.39 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.74  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.385           3.63         1000       
   Water     26.2            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.259           3.24e+003    0          
     Persistence Time: 445 hr




                    

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