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Search term: MF = 'C_{5}H_{10}N_{2}'
ChemSpider 2D Image | 2-Methyl-3-(methylamino)propanenitrile | C5H10N2

2-Methyl-3-(methylamino)propanenitrile

  • Molecular FormulaC5H10N2
  • Average mass98.146 Da
  • Monoisotopic mass98.084396 Da
  • ChemSpider ID207414

More details:

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

2-Methyl-3-(methylamino)propanenitrile [ACD/IUPAC Name]
2-Méthyl-3-(méthylamino)propanenitrile [French] [ACD/IUPAC Name]
2-Methyl-3-(methylamino)propannitril [German] [ACD/IUPAC Name]
50840-30-7 [RN]
Propanenitrile, 2-methyl-3-(methylamino)- [ACD/Index Name]
2-methyl-3-methylamino-propanenitrile
5454-27-3 [RN]
MFCD11505518 [MDL number]

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

NSC41193 [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: 182.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 64.1±22.6 °C
Index of Refraction: 1.419
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.66
Polar Surface Area: 36 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 113.6±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.963E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1616
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9243  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5247
   Biowin6 (MITI Non-Linear Model):   0.5026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7144
 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):  184 Pa (1.38 mm Hg)
  Log Koa (Koawin est  ): 6.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-008 
       Octanol/air (Koa) model:  2.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-007 
       Mackay model           :  1.3E-006 
       Octanol/air (Koa) model:  2.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5695 E-12 cm3/molecule-sec
      Half-Life =     0.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.81
      Log Koc:  1.412 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.755E+004  hours   (1981 days)
    Half-Life from Model Lake : 5.188E+005  hours   (2.161E+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       0.256           20.4         1000       
   Water     39.7            360          1000       
   Soil      60              720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 540 hr

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