ChemSpider 2D Image | 1-[(3,3-Diphenylpropyl)methylamino]-2-methyl-2-propanol | C20H27NO

1-[(3,3-Diphenylpropyl)methylamino]-2-methyl-2-propanol

  • Molecular FormulaC20H27NO
  • Average mass297.435 Da
  • Monoisotopic mass297.209259 Da
  • ChemSpider ID9026857

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

1-[(3,3-Diphenylpropyl)(methyl)amino]-2-methyl-2-propanol [ACD/IUPAC Name]
1-[(3,3-Diphenylpropyl)(methyl)amino]-2-methyl-2-propanol [German] [ACD/IUPAC Name]
1-[(3,3-Diphénylpropyl)(méthyl)amino]-2-méthyl-2-propanol [French] [ACD/IUPAC Name]
1-[(3,3-Diphenylpropyl)methylamino]-2-methyl-2-propanol
100442-33-9 [RN]
2,N-Dimethyl-N-(3,3-diphenylpropyl)-1-amino-2-propanol
2-Propanol, 1-[(3,3-diphenylpropyl)methylamino]-2-methyl- [ACD/Index Name]
QX1&1&1N1&2YR&R [WLN]
[100442-33-9] [RN]
1-((3,3-Diphenylpropyl)(methyl)amino)-2-methylpropan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 428.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 164.7±23.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 6.75
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 20.77
    ACD/KOC (pH 7.4): 87.07
    Polar Surface Area: 23 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 289.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  82.07
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -8.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5276
   Biowin2 (Non-Linear Model)     :   0.2717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0441  (months      )
   Biowin4 (Primary Survey Model) :   2.9184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0319
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3330
 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):  4.69E-005 Pa (3.52E-007 mm Hg)
  Log Koa (Koawin est  ): 12.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0639 
       Octanol/air (Koa) model:  0.918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.1811 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.953E+004
      Log Koc:  4.291 

 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 = 2.183 (BCF = 152.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.813E+007  hours   (1.172E+006 days)
    Half-Life from Model Lake : 3.068E+008  hours   (1.278E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000616        2.05         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.4             1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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