ChemSpider 2D Image | 4-(Methoxycarbonyl)-1-pentene-3,4,5-triyl | C7H9O2

4-(Methoxycarbonyl)-1-pentene-3,4,5-triyl

  • Molecular FormulaC7H9O2
  • Average mass125.145 Da
  • Monoisotopic mass125.060257 Da
  • ChemSpider ID9266428

More details:

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

1-Pentene-3,4,5-triyl, 4-(methoxycarbonyl)- [ACD/Index Name]
4-(Methoxycarbonyl)-1-penten-3,4,5-triyl [German] [ACD/IUPAC Name]
4-(Methoxycarbonyl)-1-pentene-3,4,5-triyl [ACD/IUPAC Name]
4-(Méthoxycarbonyl)-1-pentène-3,4,5-triyl [French] [ACD/IUPAC Name]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1425
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2405.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-004  atm-m3/mole
   Group Method:   2.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -1.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6927
   Biowin6 (MITI Non-Linear Model):   0.8489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4884
 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):  1.07E+003 Pa (8.01 mm Hg)
  Log Koa (Koawin est  ): 3.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-009 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5734 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.492 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.12
      Log Koc:  1.558 

 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 = 0.938 (BCF = 8.675)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.062  hours
    Half-Life from Model Lake :      139.2  hours   (5.802 days)

 Removal In Wastewater Treatment:
    Total removal:              11.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                9.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            6.45         1000       
   Water     30.7            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 287 hr

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