ChemSpider 2D Image | (2R)-2-(Dibenzylamino)-3-phenyl-1-propanol | C23H25NO

(2R)-2-(Dibenzylamino)-3-phenyl-1-propanol

  • Molecular FormulaC23H25NO
  • Average mass331.451 Da
  • Monoisotopic mass331.193604 Da
  • ChemSpider ID17344624
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-(Dibenzylamino)-3-phenyl-1-propanol [ACD/IUPAC Name]
(2R)-2-(Dibenzylamino)-3-phenyl-1-propanol [German] [ACD/IUPAC Name]
(2R)-2-(Dibenzylamino)-3-phényl-1-propanol [French] [ACD/IUPAC Name]
(βR)-β-[Bis(phenylmethyl)amino]benzenepropanol
(R)-(-)-2-(DIBENZYLAMINO)-3-PHENYL-1-PROPANOL
307532-06-5 [RN]
Benzenepropanol, β-[bis(phenylmethyl)amino]-, (βR)- [ACD/Index Name]
MFCD01462003 [MDL number]
(2R)-2-(DIBENZYLAMINO)-3-PHENYLPROPAN-1-OL
(R)-(−)-2-(Dibenzylamino)-3-phenyl-1-propanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

538175_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 488.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 191.3±22.0 °C
Index of Refraction: 1.613
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 176.63
ACD/KOC (pH 5.5): 504.68
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4488.71
ACD/KOC (pH 7.4): 12825.69
Polar Surface Area: 23 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 298.3±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-011  (Modified Grain method)
    Subcooled liquid VP: 2.93E-009 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):  14.73
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9822
   Biowin2 (Non-Linear Model)     :   0.9597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1571  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2427
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1592
 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):  3.91E-007 Pa (2.93E-009 mm Hg)
  Log Koa (Koawin est  ): 14.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68 
       Octanol/air (Koa) model:  116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5130 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.981E+005
      Log Koc:  5.297 

 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 = 2.025 (BCF = 106)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.596E+008  hours   (3.582E+007 days)
    Half-Life from Model Lake : 9.378E+009  hours   (3.907E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00307         1.97         1000       
   Water     10.5            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  5.99            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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