ChemSpider 2D Image | (2R,3S)-3-Methyl-4,4-diphenyl-N-(2-phenylethyl)-2-butanamine | C25H29N

(2R,3S)-3-Methyl-4,4-diphenyl-N-(2-phenylethyl)-2-butanamine

  • Molecular FormulaC25H29N
  • Average mass343.504 Da
  • Monoisotopic mass343.230011 Da
  • ChemSpider ID1297356

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-3-Methyl-4,4-diphenyl-N-(2-phenylethyl)-2-butanamin [German] [ACD/IUPAC Name]
(2R,3S)-3-Methyl-4,4-diphenyl-N-(2-phenylethyl)-2-butanamine [ACD/IUPAC Name]
(2R,3S)-3-Méthyl-4,4-diphényl-N-(2-phényléthyl)-2-butanamine [French] [ACD/IUPAC Name]
Benzenepropanamine, α,β-dimethyl-γ-phenyl-N-(2-phenylethyl)-, (αR,βS)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 483.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 218.1±17.8 °C
Index of Refraction: 1.571
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 8.41
ACD/KOC (pH 5.5): 21.30
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 37.58
ACD/KOC (pH 7.4): 95.11
Polar Surface Area: 12 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 338.9±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-006 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):  0.2153
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -5.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2314
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2698
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4315
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 12.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7772 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.434E+007
      Log Koc:  7.157 

 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 = 4.264 (BCF = 1.839e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.006E+004  hours   (1253 days)
    Half-Life from Model Lake : 3.281E+005  hours   (1.367E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0302          2.2          1000       
   Water     2.67            900          1000       
   Soil      33.1            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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