ChemSpider 2D Image | (2R)-1,1-Diphenyl-2-propanamine | C15H17N

(2R)-1,1-Diphenyl-2-propanamine

  • Molecular FormulaC15H17N
  • Average mass211.302 Da
  • Monoisotopic mass211.136093 Da
  • ChemSpider ID17206619
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-1,1-Diphenyl-2-propanamin [German] [ACD/IUPAC Name]
(2R)-1,1-Diphenyl-2-propanamine [ACD/IUPAC Name]
(2R)-1,1-Diphényl-2-propanamine [French] [ACD/IUPAC Name]
(2R)-1,1-diphenylpropan-2-amine
(R)-(+)-1,1-DIPHENYL-2-AMINOPROPANE
67659-36-3 [RN]
Benzeneethanamine, α-methyl-β-phenyl-, (αR)- [ACD/Index Name]
MFCD03093551 [MDL number]
(R)-(+)-2-Amino-1,1-diphenylpropane
(R)-1,1-Diphenyl-2-aminopropane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

549495_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 324.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 150.0±11.5 °C
Index of Refraction: 1.575
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 14.09
Polar Surface Area: 26 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 206.7±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
    Subcooled liquid VP: 0.000654 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):  883.4
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.791E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1389
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1686
 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):  0.0872 Pa (0.000654 mm Hg)
  Log Koa (Koawin est  ): 8.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  8.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.0069 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9970 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.366E+004
      Log Koc:  4.640 

 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 = 1.684 (BCF = 48.34)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9784  hours   (407.7 days)
    Half-Life from Model Lake : 1.069E+005  hours   (4452 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.155           4.67         1000       
   Water     17.6            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.502           8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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