ChemSpider 2D Image | 3-Methyl-1-phenyl-butylamine | C11H17N

3-Methyl-1-phenyl-butylamine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID4143183

More details:






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

3-Methyl-1-phenyl-1-butanamin [German] [ACD/IUPAC Name]
3-Methyl-1-phenyl-1-butanamine [ACD/IUPAC Name]
3-Méthyl-1-phényl-1-butanamine [French] [ACD/IUPAC Name]
3-methyl-1-phenylbutan-1-amine
3-Methyl-1-phenyl-butylamine
Benzenemethanamine, α-(2-methylpropyl)- [ACD/Index Name]
42290-97-1 [RN]
(3-methyl-1-phenylbutyl)amine
(3-methyl-1-phenylbutyl)amine hydrochloride
(R)-3-METHYL-1-PHENYLBUTAN-1-AMINE
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14142]
      Yellow Liquid Novochemy [NC-04160]
    • Safety:

      20/21/22 Novochemy [NC-14142]
      20/21/36/37/39 Novochemy [NC-04160] , [NC-14142]
      36/37/38 Novochemy [NC-04160]
      GHS02; GHS07; GHS09 Novochemy [NC-04160]
      GHS07; GHS09 Novochemy [NC-14142]
      H332; H403 Novochemy [NC-04160] , [NC-14142]
      IRRITANT Matrix Scientific 074581
      P332+P313; P305+P351+P338 Novochemy [NC-04160] , [NC-14142]
      R52/53 Novochemy [NC-04160] , [NC-14142]
      Warning Novochemy [NC-04160] , [NC-14142]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 237.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 99.5±9.3 °C
Index of Refraction: 1.514
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.64
Polar Surface Area: 26 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 176.6±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0521  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2307
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  937.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.851E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -4.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2906
   Biowin6 (MITI Non-Linear Model):   0.2244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4885
 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):  6.63 Pa (0.0497 mm Hg)
  Log Koa (Koawin est  ): 7.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-007 
       Octanol/air (Koa) model:  2.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  0.000196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9514 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3382
      Log Koc:  3.529 

 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 = 1.523 (BCF = 33.32)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        395  hours   (16.46 days)
    Half-Life from Model Lake :       4417  hours   (184 days)

 Removal In Wastewater Treatment:
    Total removal:               4.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.486           4.94         1000       
   Water     25.6            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.35            3.24e+003    0          
     Persistence Time: 457 hr




                    

Click to predict properties on the Chemicalize site






Advertisement