ChemSpider 2D Image | MFCD01658143 | C24H35NO

MFCD01658143

  • Molecular FormulaC24H35NO
  • Average mass353.541 Da
  • Monoisotopic mass353.271851 Da
  • ChemSpider ID176174

More details:

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

3-(Diisobutylamino)-2-methyl-1,1-diphenyl-1-propanol [ACD/IUPAC Name]
3-(Diisobutylamino)-2-methyl-1,1-diphenyl-1-propanol [German] [ACD/IUPAC Name]
3-(Diisobutylamino)-2-méthyl-1,1-diphényl-1-propanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[2-[bis(2-methylpropyl)amino]-1-methylethyl]-α-phenyl- [ACD/Index Name]
MFCD01658143
1,1-Diphenyl-2-methyl-3-(diisobutylamino)propanol
14326-26-2 [RN]
3-(Diisobutylamino)-2-methyl-1,1-diphenylpropan-1-ol
Benzhydrol, α-(2-(diisobutylamino)-1-methylethyl)-
α-(2-(Diisobutylamino)-1-methylethyl)benzhydrol

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

BRN 2995460 [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: 477.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 186.6±25.3 °C
Index of Refraction: 1.535
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 13.18
ACD/KOC (pH 5.5): 30.69
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 197.93
ACD/KOC (pH 7.4): 460.72
Polar Surface Area: 23 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 357.2±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-009  (Modified Grain method)
    Subcooled liquid VP: 3.91E-008 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):  0.3875
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84276 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 :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4462
   Biowin2 (Non-Linear Model)     :   0.0863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9950  (months      )
   Biowin4 (Primary Survey Model) :   2.9060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2764
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9084
 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):  5.21E-006 Pa (3.91E-008 mm Hg)
  Log Koa (Koawin est  ): 14.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4600 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.951E+005
      Log Koc:  5.290 

 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 = 3.980 (BCF = 9546)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.918E+006  hours   (4.132E+005 days)
    Half-Life from Model Lake : 1.082E+008  hours   (4.508E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00558         2.11         1000       
   Water     2.34            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  51.4            1.3e+004     0          
     Persistence Time: 4.94e+003 hr

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