ChemSpider 2D Image | methallylamine | C4H9N

methallylamine

  • Molecular FormulaC4H9N
  • Average mass71.121 Da
  • Monoisotopic mass71.073502 Da
  • ChemSpider ID68625

More details:






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

220-724-2 [EINECS]
2878-14-0 [RN]
2-Methyl-2-propen-1-amin [German] [ACD/IUPAC Name]
2-Methyl-2-propen-1-amine [ACD/IUPAC Name]
2-Méthyl-2-propén-1-amine [French] [ACD/IUPAC Name]
2-Methylallylamine
2-Methylprop-2-en-1-amine
2-Propen-1-amine, 2-methyl- [ACD/Index Name]
methallylamine
[2878-14-0]
More...

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

FHJ35WE6DG [DBID]
MFCD00053646 [DBID]
CCRIS 4693 [DBID]
NSC32610 [DBID]
UNII:FHJ35WE6DG [DBID]
UNII-FHJ35WE6DG [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 83.5±9.0 °C at 760 mmHg
Vapour Pressure: 75.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.4±3.0 kJ/mol
Flash Point: -2.8±10.9 °C
Index of Refraction: 1.422
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 93.1±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  90.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.117e+005
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3177e+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 :   1.56E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.717E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -3.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8675
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5960
   Biowin6 (MITI Non-Linear Model):   0.6668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8127
 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):  1.17E+004 Pa (87.6 mm Hg)
  Log Koa (Koawin est  ): 3.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-010 
       Octanol/air (Koa) model:  2.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.28E-009 
       Mackay model           :  2.05E-008 
       Octanol/air (Koa) model:  1.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2222 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.86
      Log Koc:  1.706 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      32.51  hours   (1.355 days)
    Half-Life from Model Lake :      425.4  hours   (17.72 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.496           2.78         1000       
   Water     46.4            360          1000       
   Soil      53              720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 317 hr




                    

Click to predict properties on the Chemicalize site






Advertisement