ChemSpider 2D Image | 4-Methyl-1-phenyl-2-pentanamine | C12H19N

4-Methyl-1-phenyl-2-pentanamine

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID3902358

More details:






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

4-Methyl-1-phenyl-2-pentanamin [German] [ACD/IUPAC Name]
4-Methyl-1-phenyl-2-pentanamine [ACD/IUPAC Name]
4-Méthyl-1-phényl-2-pentanamine [French] [ACD/IUPAC Name]
67309-38-0 [RN]
Benzeneethanamine, α-(2-methylpropyl)- [ACD/Index Name]
1-PHENYL-2-AMINO-4-METHYLPENTANE
4-methyl-1-phenylpentan-2-amine
MFCD09759277

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

Density: 0.9±0.1 g/cm3
Boiling Point: 260.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 109.2±9.3 °C
Index of Refraction: 1.512
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 26 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 192.7±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) =  3.16
    Log Kow (Exper. database match) =  3.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0169  (Modified Grain method)
    Subcooled liquid VP: 0.0201 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  896.1
       log Kow used: 3.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (exp database)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9997
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1523
   Biowin6 (MITI Non-Linear Model):   0.1060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1678
 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):  2.68 Pa (0.0201 mm Hg)
  Log Koa (Koawin est  ): 7.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  4.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-005 
       Mackay model           :  8.95E-005 
       Octanol/air (Koa) model:  0.000371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4234 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6111
      Log Koc:  3.786 

 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 = 1.833 (BCF = 68.12)
       log Kow used: 3.29 (expkow database)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      310.7  hours   (12.95 days)
    Half-Life from Model Lake :       3501  hours   (145.9 days)

 Removal In Wastewater Treatment:
    Total removal:               9.19  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.431           4.39         1000       
   Water     24.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.722           3.24e+003    0          
     Persistence Time: 463 hr




                    

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