ChemSpider 2D Image | 3-({[3-(Dimethylamino)-2,2-dimethylpropyl](methyl)amino}methyl)-5-(2-methyl-2-propanyl)-2-biphenylol | C25H38N2O

3-({[3-(Dimethylamino)-2,2-dimethylpropyl](methyl)amino}methyl)-5-(2-methyl-2-propanyl)-2-biphenylol

  • Molecular FormulaC25H38N2O
  • Average mass382.582 Da
  • Monoisotopic mass382.298401 Da
  • ChemSpider ID194268

More details:

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

[1,1'-Biphenyl]-2-ol, 3-[[[3-(dimethylamino)-2,2-dimethylpropyl]methylamino]methyl]-5-(1,1-dimethylethyl)- [ACD/Index Name]
3-({[3-(Dimethylamino)-2,2-dimethylpropyl](methyl)amino}methyl)-5-(2-methyl-2-propanyl)-2-biphenylol [ACD/IUPAC Name]
3-({[3-(Dimethylamino)-2,2-dimethylpropyl](methyl)amino}methyl)-5-(2-methyl-2-propanyl)-2-biphenylol [German] [ACD/IUPAC Name]
3-({[3-(Diméthylamino)-2,2-diméthylpropyl](méthyl)amino}méthyl)-5-(2-méthyl-2-propanyl)-2-biphénylol [French] [ACD/IUPAC Name]
[1,1'-BIPHENYL]-2-OL,3-[[[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPYL]METHYLAMINO]METHYL]-5-(1,1-DIMETHYLETHYL)-
5-(tert-Butyl)-3-(((3-(dimethylamino)-2,2-dimethylpropyl)(methyl)amino)methyl)-[1,1'-biphenyl]-2-ol
5421-69-2 [RN]
5-TERT-BUTYL-3-({[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPYL](METHYL)AMINO}METHYL)BIPHENYL-2-OL
62789-51-9 [RN]

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

NSC11418 [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: 460.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 182.8±27.4 °C
Index of Refraction: 1.542
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 4.24
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 64.45
ACD/KOC (pH 7.4): 170.84
Polar Surface Area: 27 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 382.8±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  1.143
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -11.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0309
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4982  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4574  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2923
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9431
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 17.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  6.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9785 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.38E+006
      Log Koc:  6.731 

 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 = 3.919 (BCF = 8304)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+010  hours   (5.092E+008 days)
    Half-Life from Model Lake : 1.333E+011  hours   (5.555E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       4.91e-006       1.4          1000       
   Water     1.2             4.32e+003    1000       
   Soil      60.7            8.64e+003    1000       
   Sediment  38.1            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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