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Search term: MF = 'C_{30}H_{31}NO'
ChemSpider 2D Image | (2R,3S)-3-(Dibenzylamino)-2,4-diphenyl-2-butanol | C30H31NO

(2R,3S)-3-(Dibenzylamino)-2,4-diphenyl-2-butanol

  • Molecular FormulaC30H31NO
  • Average mass421.573 Da
  • Monoisotopic mass421.240570 Da
  • ChemSpider ID10000628

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-3-(Dibenzylamino)-2,4-diphenyl-2-butanol [ACD/IUPAC Name]
(2R,3S)-3-(Dibenzylamino)-2,4-diphenyl-2-butanol [German] [ACD/IUPAC Name]
(2R,3S)-3-(Dibenzylamino)-2,4-diphényl-2-butanol [French] [ACD/IUPAC Name]
Benzenepropanol, β-[bis(phenylmethyl)amino]-α-methyl-α-phenyl-, (αR,βS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 231.9±26.7 °C
Index of Refraction: 1.622
Molar Refractivity: 132.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 794.99
ACD/KOC (pH 5.5): 1012.32
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 37728.76
ACD/KOC (pH 7.4): 48043.00
Polar Surface Area: 23 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 376.4±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.51E-011 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):  0.1056
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.306E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7247
   Biowin2 (Non-Linear Model)     :   0.7005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8138  (months      )
   Biowin4 (Primary Survey Model) :   2.7491  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6123
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9908
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 17.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  8.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.3373 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.097E+007
      Log Koc:  7.040 

 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 = 4.111 (BCF = 1.292e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.039E+009  hours   (3.766E+008 days)
    Half-Life from Model Lake :  9.86E+010  hours   (4.109E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.0097          1.36         1000       
   Water     2.19            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  58.7            1.3e+004     0          
     Persistence Time: 4.55e+003 hr

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