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ChemSpider 2D Image | tert-Butylcyanacetat | C7H11NO2

tert-Butylcyanacetat

  • Molecular FormulaC7H11NO2
  • Average mass141.168 Da
  • Monoisotopic mass141.078979 Da
  • ChemSpider ID63859

More details:






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

1116-98-9 [RN]
214-243-7 [EINECS]
2-Methyl-2-propanyl cyanoacetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-cyanacetat [German] [ACD/IUPAC Name]
Acetic acid, 2-cyano-, 1,1-dimethylethyl ester [ACD/Index Name]
Acetic acid, cyano-, 1,1-dimethylethyl ester
Acetic acid, cyano-, tert-butyl ester
Cyanoacétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD00001938 [MDL number]
tert-Butyl cyanoacetate
More...

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

28440_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 1072 [DBID]
NSC1072 [DBID]
ZINC01587814 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 194.6±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: 79.0±5.2 °C
Index of Refraction: 1.426
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 141.0±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.208  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7857
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.917E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9776
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8258
   Biowin6 (MITI Non-Linear Model):   0.8826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4610
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.6 Pa (0.192 mm Hg)
  Log Koa (Koawin est  ): 6.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  2.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-006 
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  2.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5569 E-12 cm3/molecule-sec
      Half-Life =    19.208 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.138
      Log Koc:  0.961 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.497E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.784  days   
  Kb Half-Life at pH 7:      17.839  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4093  hours   (170.6 days)
    Half-Life from Model Lake : 4.475E+004  hours   (1865 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.65            461          1000       
   Water     44.3            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0915          8.1e+003     0          
     Persistence Time: 847 hr




                    

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