ChemSpider 2D Image | N,N'-DI-TERT-BUTYLCARBODIIMIDE | C9H18N2

N,N'-DI-TERT-BUTYLCARBODIIMIDE

  • Molecular FormulaC9H18N2
  • Average mass154.253 Da
  • Monoisotopic mass154.147003 Da
  • ChemSpider ID62851

More details:

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

211-719-6 [EINECS]
2-Propanamine, N,N'-methanetetraylbis[2-methyl- [ACD/Index Name]
2-Propanamine, N-[(1,1-dimethylethyl)carbonimidoyl]-2-methyl-
691-24-7 [RN]
MFCD00010231 [MDL number]
N,N'-Bis(2-methyl-2-propanyl)carbodiimid [German] [ACD/IUPAC Name]
N,N'-Bis(2-methyl-2-propanyl)carbodiimide [ACD/IUPAC Name]
N,N'-Bis(2-méthyl-2-propanyl)carbodiimide [French] [ACD/IUPAC Name]
N,N'-DI-TERT-BUTYLCARBODIIMIDE
tert-Butyl[(tert-butylimino)methylidene]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1758049 [DBID]
235563_ALDRICH [DBID]
34640_FLUKA [DBID]
e2 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 160.6±0.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.434
Molar Refractivity: 50.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 299.93
ACD/KOC (pH 5.5): 2063.73
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.93
ACD/KOC (pH 7.4): 2063.73
Polar Surface Area: 25 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 24.1±7.0 dyne/cm
Molar Volume: 192.2±7.0 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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.764
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -1.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3062
   Biowin2 (Non-Linear Model)     :   0.0673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3909
   Biowin6 (MITI Non-Linear Model):   0.2664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  345 Pa (2.59 mm Hg)
  Log Koa (Koawin est  ): 6.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-009 
       Octanol/air (Koa) model:  3.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.14E-007 
       Mackay model           :  6.95E-007 
       Octanol/air (Koa) model:  2.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1338
      Log Koc:  3.126 

 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 = 3.164 (BCF = 1459)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.00175 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.683  hours
    Half-Life from Model Lake :      122.5  hours   (5.104 days)

 Removal In Wastewater Treatment:
    Total removal:              82.27  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    72.22  percent
    Total to Air:                9.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.4             256          1000       
   Water     7.05            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  16.8            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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