ChemSpider 2D Image | 2-{4-[(1R,2R)-1,2-Diphenylbutyl]phenoxy}-N,N-dimethylethanamine | C26H31NO

2-{4-[(1R,2R)-1,2-Diphenylbutyl]phenoxy}-N,N-dimethylethanamine

  • Molecular FormulaC26H31NO
  • Average mass373.530 Da
  • Monoisotopic mass373.240570 Da
  • ChemSpider ID4589307

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-{4-[(1R,2R)-1,2-Diphenylbutyl]phenoxy}-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-{4-[(1R,2R)-1,2-Diphenylbutyl]phenoxy}-N,N-dimethylethanamine [ACD/IUPAC Name]
2-{4-[(1R,2R)-1,2-Diphénylbutyl]phénoxy}-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[4-[(1R,2R)-1,2-diphenylbutyl]phenoxy]-N,N-dimethyl- [ACD/Index Name]
(2-{4-[(1R,2R)-1,2-diphenylbutyl]phenoxy}ethyl)dimethylamine
(R*,R*)-2-(4-(1,2-Diphenylbutyl)phenoxy)-N,N-dimethylethanamine
{2-[4-(1,2-Diphenyl-butyl)-phenoxy]-ethyl}-dimethyl-amine
1-(4-(2-(Dimethylamino)ethoxy)phenyl)-1,2-diphenylbutane
109640-20-2 [RN]
Dihydrotamoxifen
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 462.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 134.6±31.0 °C
Index of Refraction: 1.568
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 71.71
ACD/KOC (pH 5.5): 115.62
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 2488.41
ACD/KOC (pH 7.4): 4012.31
Polar Surface Area: 12 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 361.3±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.3E-007 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):  0.1169
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.616E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -6.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8619
   Biowin2 (Non-Linear Model)     :   0.9229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9551  (months      )
   Biowin4 (Primary Survey Model) :   2.9706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0437
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2839
 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):  4.4E-005 Pa (3.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  5.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.7057 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.668E+006
      Log Koc:  6.885 

 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 = 4.339 (BCF = 2.184e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.206E+005  hours   (1.336E+004 days)
    Half-Life from Model Lake : 3.497E+006  hours   (1.457E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0116          1.74         1000       
   Water     1.78            1.44e+003    1000       
   Soil      36.9            2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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