ChemSpider 2D Image | AG4270000 | C6H9NO2

AG4270000

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID24146

More details:

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

13361-30-3 [RN]
1-Methylethyl 2-cyanoacetate
236-421-3 [EINECS]
Acetic acid, 2-cyano-, 1-methylethyl ester [ACD/Index Name]
AG4270000
Cyanoacétate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl cyanoacetate [ACD/IUPAC Name]
Isopropyl-cyanacetat [German] [ACD/IUPAC Name]
MFCD00019842 [MDL number]
propan-2-yl 2-cyanoacetate
More...

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

0V3MGI9XMA [DBID]
28452_FLUKA [DBID]
BRN 1756014 [DBID]
NSC 1071 [DBID]
NSC1071 [DBID]
ZINC00164532 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 194.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 78.9±5.2 °C
Index of Refraction: 1.419
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 124.8±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.378  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.184e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0654e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.895E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1682
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8281  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7488
   Biowin6 (MITI Non-Linear Model):   0.8703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7089
 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):  46 Pa (0.345 mm Hg)
  Log Koa (Koawin est  ): 5.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-008 
       Octanol/air (Koa) model:  1.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-006 
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4936 E-12 cm3/molecule-sec
      Half-Life =     3.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.402
      Log Koc:  0.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.859E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.732  hours  
  Kb Half-Life at pH 7:       9.055  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5159  hours   (214.9 days)
    Half-Life from Model Lake : 5.637E+004  hours   (2349 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.91            73.5         1000       
   Water     40.6            360          1000       
   Soil      57.4            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 474 hr

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