ChemSpider 2D Image | (3E)-3-(3-Isocyano-2-cyclopenten-1-ylidene)propanoic acid | C9H9NO2

(3E)-3-(3-Isocyano-2-cyclopenten-1-ylidene)propanoic acid

  • Molecular FormulaC9H9NO2
  • Average mass163.173 Da
  • Monoisotopic mass163.063324 Da
  • ChemSpider ID4896436

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(3-Isocyano-2-cyclopenten-1-yliden)propansäure [German] [ACD/IUPAC Name]
(3E)-3-(3-Isocyano-2-cyclopenten-1-ylidene)propanoic acid [ACD/IUPAC Name]
Acide (3E)-3-(3-isocyano-2-cyclopentén-1-ylidène)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-(3-isocyano-2-cyclopenten-1-ylidene)-, (3E)- [ACD/Index Name]
3-(2-CARBOXYETHYLIDENE)-1-ISOCYANOCYCLOPENT-1-ENE
3-(3-isocyanocyclopent-2-enylidene)propionic acid
3-Icpep
73372-49-3 [RN]
PROPANOIC ACID, 3-(3-ISOCYANO-2-CYCLOPENTEN-1-YLIDENE)-, (Z)-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 42 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00721  (Modified Grain method)
    Subcooled liquid VP: 0.0151 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):  901.6
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9673 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -4.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7426
   Biowin2 (Non-Linear Model)     :   0.7916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2032  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5091
   Biowin6 (MITI Non-Linear Model):   0.4773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6618
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 7.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  9.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  0.000753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.6910 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.316 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.354980 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.41
      Log Koc:  1.627 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2626  hours   (109.4 days)
    Half-Life from Model Lake : 2.875E+004  hours   (1198 days)

 Removal In Wastewater Treatment:
    Total removal:               3.62  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00111         0.0102       1000       
   Water     26.8            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.24            3.24e+003    0          
     Persistence Time: 446 hr

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