ChemSpider 2D Image | tert-Butyl isocyanoacetate | C7H11NO2

tert-Butyl isocyanoacetate

  • Molecular FormulaC7H11NO2
  • Average mass141.168 Da
  • Monoisotopic mass141.078979 Da
  • ChemSpider ID2040153

More details:

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

2769-72-4 [RN]
2-Methyl-2-propanyl isocyanoacetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-isocyanoacetat [German] [ACD/IUPAC Name]
Acetic acid, 2-isocyano-, 1,1-dimethylethyl ester [ACD/Index Name]
Isocyanoacétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD00042952 [MDL number]
tert-Butyl isocyanoacetate
2-(quinolin-3-yl)acetic acid
2-Isocyano Acetic Acid Tert-Butyl Ester
2-IsocyanoAceticAcidTert-ButylEster
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4130722 [DBID]
58825_FLUKA [DBID]

    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: 0
    #Freely Rotating Bonds: 4
    #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: 31 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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2504
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -2.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7253
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7542
   Biowin6 (MITI Non-Linear Model):   0.8561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3465
 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):  3.88E+003 Pa (29.1 mm Hg)
  Log Koa (Koawin est  ): 3.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-010 
       Octanol/air (Koa) model:  1.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-008 
       Mackay model           :  6.19E-008 
       Octanol/air (Koa) model:  1.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7914 E-12 cm3/molecule-sec
      Half-Life =    13.516 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.14
      Log Koc:  1.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.891E-002  L/mol-sec
  Kb Half-Life at pH 8:     206.149  days   
  Kb Half-Life at pH 7:       5.644  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.670 (BCF = 4.676)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.000214 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.463  hours
    Half-Life from Model Lake :      148.3  hours   (6.18 days)

 Removal In Wastewater Treatment:
    Total removal:              11.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                9.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.3            324          1000       
   Water     35.1            900          1000       
   Soil      50.5            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 392 hr

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