ChemSpider 2D Image | 3-(Isopropylamino)propionitrile | C6H12N2

3-(Isopropylamino)propionitrile

  • Molecular FormulaC6H12N2
  • Average mass112.173 Da
  • Monoisotopic mass112.100044 Da
  • ChemSpider ID120263

More details:

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

3-(Isopropylamino)propanenitrile [ACD/IUPAC Name]
3-(Isopropylamino)propanenitrile [French] [ACD/IUPAC Name]
3-(Isopropylamino)propannitril [German] [ACD/IUPAC Name]
3-(Isopropylamino)propionitrile
3-(propan-2-ylamino)propanenitrile
3-[(propan-2-yl)amino]propanenitrile
692-98-8 [RN]
Propanenitrile, 3-((1-methylethyl)amino)-
Propanenitrile, 3-[(1-methylethyl)amino]- [ACD/Index Name]
Propionitrile, 3- (isopropylamino)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS060630 [DBID]
AIDS-060630 [DBID]
MFCD00053280 [DBID]
NSC7771 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 196.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.2±3.0 kJ/mol
    Flash Point: 72.5±22.6 °C
    Index of Refraction: 1.425
    Molar Refractivity: 33.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): -2.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.86
    Polar Surface Area: 36 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 30.0±3.0 dyne/cm
    Molar Volume: 130.2±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.555  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.626e+005
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9099e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -6.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1550
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5323
   Biowin6 (MITI Non-Linear Model):   0.5087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7404
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  67.5 Pa (0.506 mm Hg)
  Log Koa (Koawin est  ): 6.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-008 
       Octanol/air (Koa) model:  6.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-006 
       Mackay model           :  3.56E-006 
       Octanol/air (Koa) model:  5.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6372 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.44
      Log Koc:  1.657 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.852E+004  hours   (1605 days)
    Half-Life from Model Lake : 4.203E+005  hours   (1.751E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.305           13.1         1000       
   Water     39.8            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 518 hr

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