ChemSpider 2D Image | N,N′-diisopropylcarbodiimide | C7H14N2

N,N′-diisopropylcarbodiimide

  • Molecular FormulaC7H14N2
  • Average mass126.200 Da
  • Monoisotopic mass126.115700 Da
  • ChemSpider ID12211

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

N,N′-diisopropylcarbodiimide [Wiki]
1,3-Diisopropyl carbodiimide
1,3-diisopropylcarbodiimide
2-Propanamine, N,N'-methanetetraylbis- [ACD/Index Name]
2-Propanamine, N-[(1-methylethyl)carbonimidoyl]-
Carbodiimide, diisopropyl-
diisopropylcarbodiimide [Wiki]
N,N'-bis(1-methylethyl)carbodiimide
N,N'-Diisopropylcarbodiimid [German] [ACD/IUPAC Name]
N,N'-Diisopropylcarbodiimide [ACD/IUPAC Name]
More...

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

38370_FLUKA [DBID]
685666_ALDRICH [DBID]
AIDS060646 [DBID]
AIDS-060646 [DBID]
BRN 0878281 [DBID]
CCRIS 3413 [DBID]
D125407_SIAL [DBID]
NCGC00091541-01 [DBID]
NSC 42080 [DBID]
NSC42080 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 146.5±9.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 40.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.88
ACD/KOC (pH 5.5): 682.17
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.88
ACD/KOC (pH 7.4): 682.17
Polar Surface Area: 25 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 24.0±7.0 dyne/cm
Molar Volume: 150.9±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  147 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.33
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -1.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2370
   Biowin6 (MITI Non-Linear Model):   0.2245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  563 Pa (4.22 mm Hg)
  Log Koa (Koawin est  ): 5.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-009 
       Octanol/air (Koa) model:  7.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-007 
       Mackay model           :  4.27E-007 
       Octanol/air (Koa) model:  6.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5491 E-12 cm3/molecule-sec
      Half-Life =     2.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656.7
      Log Koc:  2.817 

 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 = 2.466 (BCF = 292.2)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000992 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.809  hours
    Half-Life from Model Lake :      113.9  hours   (4.747 days)

 Removal In Wastewater Treatment:
    Total removal:              51.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    31.30  percent
    Total to Air:               19.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.92            56.4         1000       
   Water     15.6            360          1000       
   Soil      77              720          1000       
   Sediment  2.53            3.24e+003    0          
     Persistence Time: 435 hr




                    

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