ChemSpider 2D Image | Di-tert-butyl (2-aminophenyl)imidodicarbonate | C16H24N2O4

Di-tert-butyl (2-aminophenyl)imidodicarbonate

  • Molecular FormulaC16H24N2O4
  • Average mass308.373 Da
  • Monoisotopic mass308.173615 Da
  • ChemSpider ID16498252

More details:

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

(2-Aminophényl)imidodicarbonate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) (2-aminophenyl)imidodicarbonate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(2-aminophenyl)imidodicarbonat [German] [ACD/IUPAC Name]
Di-tert-butyl (2-aminophenyl)imidodicarbonate
452077-13-3 [RN]
Di-tert-butyl (2-aminophenyl)-2-imidodicarbonate
Imidodicarbonicacid, 2-(2-aminophenyl)-, 1,3-bis(1,1-dimethylethyl) ester
Imidodicarbonicacid,2-(2-aminophenyl)-,1,3-bis(1,1-dimethylethyl)ester
MFCD06796408 [MDL number]
N,N - Di - Boc - benzene - 1,2 - diamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 390.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.2±28.4 °C
Index of Refraction: 1.548
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.14
ACD/KOC (pH 5.5): 1391.80
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.52
ACD/KOC (pH 7.4): 1394.86
Polar Surface Area: 82 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 268.8±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-006  (Modified Grain method)
    Subcooled liquid VP: 4.71E-005 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):  31.9
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66797 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.565E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0009
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9585  (months      )
   Biowin4 (Primary Survey Model) :   2.9876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1924
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9693
 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):  0.00628 Pa (4.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000478 
       Octanol/air (Koa) model:  0.000782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  0.0589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3155 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1158
      Log Koc:  3.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.093E-020  L/mol-sec
  Kb Half-Life at pH 8: 2.714E+017  years  
  Kb Half-Life at pH 7: 2.714E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.587 (BCF = 38.62)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+005  hours   (5975 days)
    Half-Life from Model Lake : 1.564E+006  hours   (6.519E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0291          4.48         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.282           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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