ChemSpider 2D Image | Methyl cyclopent-3-ene-1-carboxylate | C7H10O2

Methyl cyclopent-3-ene-1-carboxylate

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID1245999

More details:

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

3-Cyclopentène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-Cyclopentene-1-carboxylic acid, methyl ester [ACD/Index Name]
L5UTJ DVO1 [WLN]
Methyl 3-cyclopentene-1-carboxylate
Methyl 3-cyclopentenecarboxylate
Methyl cyclopent-3-ene-1-carboxylate [ACD/IUPAC Name]
Methyl-3-cyclopenten-1-carboxylat [German] [ACD/IUPAC Name]
MFCD04038661 [MDL number]
112828-00-9 [RN]
4-(Methoxycarbonyl)cyclopent-1-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 149.8±9.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 33.8±6.3 °C
Index of Refraction: 1.474
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.11
ACD/KOC (pH 5.5): 219.55
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.11
ACD/KOC (pH 7.4): 219.55
Polar Surface Area: 26 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 119.6±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2112
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4844.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-004  atm-m3/mole
   Group Method:   2.18E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -2.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7452
   Biowin6 (MITI Non-Linear Model):   0.8519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5807
 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):  320 Pa (2.4 mm Hg)
  Log Koa (Koawin est  ): 4.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-009 
       Octanol/air (Koa) model:  2.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-007 
       Mackay model           :  7.5E-007 
       Octanol/air (Koa) model:  1.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6704 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.188 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 5.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.04
      Log Koc:  1.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.791 (BCF = 6.183)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      31.31  hours   (1.305 days)
    Half-Life from Model Lake :      435.8  hours   (18.16 days)

 Removal In Wastewater Treatment:
    Total removal:               3.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                1.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           1.05         1000       
   Water     32.5            360          1000       
   Soil      67.2            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 382 hr

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