ChemSpider 2D Image | 5-tert-butyl-3-[(tert-butylamino)methyl]-4'-chlorobiphenyl-2-ol | C21H28ClNO

5-tert-butyl-3-[(tert-butylamino)methyl]-4'-chlorobiphenyl-2-ol

  • Molecular FormulaC21H28ClNO
  • Average mass345.906 Da
  • Monoisotopic mass345.185944 Da
  • ChemSpider ID114777

More details:

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

(1,1'-Biphenyl)-2-ol, 4'-chloro-5-(1,1-dimethylethyl)-3-(((1,1-dimethylethyl)amino)methyl)-
[1,1'-Biphenyl]-2-ol, 4'-chloro-5-(1,1-dimethylethyl)-3-[[(1,1-dimethylethyl)amino]methyl]- [ACD/Index Name]
4'-Chlor-5-(2-methyl-2-propanyl)-3-{[(2-methyl-2-propanyl)amino]methyl}-2-biphenylol [German] [ACD/IUPAC Name]
4'-Chloro-5-(2-methyl-2-propanyl)-3-{[(2-methyl-2-propanyl)amino]methyl}-2-biphenylol [ACD/IUPAC Name]
4'-Chloro-5-(2-méthyl-2-propanyl)-3-{[(2-méthyl-2-propanyl)amino]méthyl}-2-biphénylol [French] [ACD/IUPAC Name]
5-tert-butyl-3-[(tert-butylamino)methyl]-4'-chlorobiphenyl-2-ol
4'-CHLORO-5-(1,1-DIMETHYLETHYL)-3-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-(1,1'-BIPHENYL)-2-OL
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(4-chlorophenyl)phenol
5-tert-Butyl-3-(tert-butylamino-methyl)-4'-chloro-biphenyl-2-ol
69121-82-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_002600 [DBID]
WR 194965 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 215.7±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 1570.75
ACD/KOC (pH 5.5): 3442.47
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 14836.82
ACD/KOC (pH 7.4): 32516.55
Polar Surface Area: 32 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 323.0±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.4496
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6582 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 :   4.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.138E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -8.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3022
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8847  (months      )
   Biowin4 (Primary Survey Model) :   2.9594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0820
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0340
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 15.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2248 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.616E+006
      Log Koc:  6.209 

 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 = 4.486 (BCF = 3.063e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.269E+007  hours   (9.453E+005 days)
    Half-Life from Model Lake : 2.475E+008  hours   (1.031E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.00093         3.08         1000       
   Water     1.42            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 5.94e+003 hr

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