ChemSpider 2D Image | 3-Methyl-2-buten-1-amine | C5H11N

3-Methyl-2-buten-1-amine

  • Molecular FormulaC5H11N
  • Average mass85.147 Da
  • Monoisotopic mass85.089149 Da
  • ChemSpider ID146051

More details:

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

13822-06-5 [RN]
1-Amino-3-methyl-2-butene
2-Buten-1-amine, 3-methyl- [ACD/Index Name]
3-Methyl-2-buten-1-amin [German] [ACD/IUPAC Name]
3-Methyl-2-buten-1-amine [ACD/IUPAC Name]
3-Méthyl-2-butén-1-amine [French] [ACD/IUPAC Name]
3-methylbut-2-en-1-amine
26728-58-5 [RN]
3-Methyl-2-butylene-1-amine
MFCD08457796
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC123512 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 114.1±9.0 °C at 760 mmHg
Vapour Pressure: 20.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 19.6±10.9 °C
Index of Refraction: 1.443
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 108.2±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.311e+005
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7228e+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 :   2.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -3.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5485
   Biowin6 (MITI Non-Linear Model):   0.5695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8067
 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):  2.72E+003 Pa (20.4 mm Hg)
  Log Koa (Koawin est  ): 4.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-009 
       Octanol/air (Koa) model:  3.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.98E-008 
       Mackay model           :  8.82E-008 
       Octanol/air (Koa) model:  2.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8582 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.81
      Log Koc:  1.972 

 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 = 0.199 (BCF = 1.58)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.08  hours
    Half-Life from Model Lake :      329.2  hours   (13.72 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                1.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0948          0.495        1000       
   Water     43.3            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.0904          3.24e+003    0          
     Persistence Time: 318 hr

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