ChemSpider 2D Image | 4-Dimethylamino-1,1-diphenyl-butan-1-ol | C18H23NO

4-Dimethylamino-1,1-diphenyl-butan-1-ol

  • Molecular FormulaC18H23NO
  • Average mass269.381 Da
  • Monoisotopic mass269.177979 Da
  • ChemSpider ID738436

More details:

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

4-(Dimethylamino)-1,1-diphenyl-1-butanol [German] [ACD/IUPAC Name]
4-(Dimethylamino)-1,1-diphenyl-1-butanol [ACD/IUPAC Name]
4-(Diméthylamino)-1,1-diphényl-1-butanol [French] [ACD/IUPAC Name]
4-(dimethylamino)-1,1-diphenylbutan-1-ol
4-Dimethylamino-1,1-diphenyl-butan-1-ol
791-37-7 [RN]
Benzenemethanol, α-[3-(dimethylamino)propyl]-α-phenyl- [ACD/Index Name]
AC1LHWTI
AGN-PC-0JWX6K
BENZENEMETHANOL, A-[3-(DIMETHYLAMINO)PROPYL]-A-PHENYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03200322 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 415.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 158.8±25.3 °C
    Index of Refraction: 1.564
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.50
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 1.82
    ACD/KOC (pH 7.4): 13.52
    Polar Surface Area: 23 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 257.0±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  257.6
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.51 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 :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4863
   Biowin2 (Non-Linear Model)     :   0.2378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1810  (months      )
   Biowin4 (Primary Survey Model) :   3.0274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1247
   Biowin6 (MITI Non-Linear Model):   0.0406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1721
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7237 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7084
      Log Koc:  3.850 

 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 = 1.881 (BCF = 75.99)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.711E+007  hours   (1.963E+006 days)
    Half-Life from Model Lake : 5.139E+008  hours   (2.141E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000186        2.74         1000       
   Water     9.52            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.562           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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