ChemSpider 2D Image | Isocyanoacetic acid | C3H3NO2

Isocyanoacetic acid

  • Molecular FormulaC3H3NO2
  • Average mass85.061 Da
  • Monoisotopic mass85.016380 Da
  • ChemSpider ID10748640

More details:

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

Acetic acid, 2-isocyano- [ACD/Index Name]
Acide isocyanoacétique [French] [ACD/IUPAC Name]
Isocyanoacetic acid [ACD/IUPAC Name]
Isocyanoessigsäure [German] [ACD/IUPAC Name]
71804-44-9 [RN]
MFCD19228374

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: 2
#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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.454e+005
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6484e+005 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 :   2.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.838E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -4.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8344
   Biowin2 (Non-Linear Model)     :   0.9535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3009  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6897
   Biowin6 (MITI Non-Linear Model):   0.8367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9344
 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):  1.59E+003 Pa (11.9 mm Hg)
  Log Koa (Koawin est  ): 5.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-009 
       Octanol/air (Koa) model:  2.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-008 
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  2.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2205 E-12 cm3/molecule-sec
      Half-Life =     8.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   105.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201
      Log Koc:  0.079 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1889  hours   (78.71 days)
    Half-Life from Model Lake : 2.068E+004  hours   (861.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.05            210          1000       
   Water     37.1            208          1000       
   Soil      57.7            416          1000       
   Sediment  0.065           1.87e+003    0          
     Persistence Time: 308 hr

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