ChemSpider 2D Image | J3OL90426G | C4H11N

J3OL90426G

  • Molecular FormulaC4H11N
  • Average mass73.137 Da
  • Monoisotopic mass73.089149 Da
  • ChemSpider ID70850

More details:

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

225-266-7 [EINECS]
2-methylaminopropane
2-Propanamine, N-methyl- [ACD/Index Name]
4747-21-1 [RN]
Ethylamine, N,1-dimethyl-
J3OL90426G
Methylisopropylamine
N-Isopropylmethylamine
N-Methyl-2-propanamin [German] [ACD/IUPAC Name]
N-Methyl-2-propanamine [ACD/IUPAC Name]
More...

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

MFCD00042859 [DBID]
359378_ALDRICH [DBID]
59595_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 1065 [DBID]
NSC1065 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 43.0±8.0 °C at 760 mmHg
Vapour Pressure: 383.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.0 kJ/mol
Flash Point: -31.7±0.0 °C
Index of Refraction: 1.382
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -2.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 19.0±3.0 dyne/cm
Molar Volume: 103.8±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  52.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -91.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  288  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  50.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.214e+005
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7113e+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 :   2.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.624E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -2.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0620  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4784
   Biowin6 (MITI Non-Linear Model):   0.5220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6088
 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):  3.81E+004 Pa (286 mm Hg)
  Log Koa (Koawin est  ): 3.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-011 
       Octanol/air (Koa) model:  1.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-009 
       Mackay model           :  6.29E-009 
       Octanol/air (Koa) model:  9.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6414 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.57E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.21
      Log Koc:  1.582 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.96  hours
    Half-Life from Model Lake :      267.7  hours   (11.15 days)

 Removal In Wastewater Treatment:
    Total removal:               3.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.641           3.11         1000       
   Water     46.9            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 297 hr

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