ChemSpider 2D Image | 2-amino-4,6-di-tert-butylphenol | C14H23NO

2-amino-4,6-di-tert-butylphenol

  • Molecular FormulaC14H23NO
  • Average mass221.339 Da
  • Monoisotopic mass221.177963 Da
  • ChemSpider ID287448

More details:

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

1643-39-6 [RN]
2-Amino-4,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
2-Amino-4,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
2-Amino-4,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
2-amino-4,6-di-tert-butylphenol
Phenol, 2-amino-4,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
Phenol, 2-amino-4,6-di-tert-butyl-
2-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID CYCLOHEXYLAMIDE
2-amino-4,6-di-t-butylphenol
2-amino-4,6-ditert-butylphenol
More...

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

BIM-0047945.P001 [DBID]
CBMicro_047984 [DBID]
ZINC00500568 [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: 297.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 134.0±27.3 °C
Index of Refraction: 1.531
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 473.68
ACD/KOC (pH 5.5): 2654.47
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 615.08
ACD/KOC (pH 7.4): 3446.84
Polar Surface Area: 46 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 223.5±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 9.57E-005 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):  5.747
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-009  atm-m3/mole
   Group Method:   1.28E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.980E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1564
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2072  (months      )
   Biowin4 (Primary Survey Model) :   3.1528  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1143
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6978
 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):  0.0128 Pa (9.57E-005 mm Hg)
  Log Koa (Koawin est  ): 11.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00842 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1437 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3849
      Log Koc:  3.585 

 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 = 2.249 (BCF = 177.6)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.805E+005  hours   (2.836E+004 days)
    Half-Life from Model Lake : 7.424E+006  hours   (3.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00493         1.28         1000       
   Water     8.5             1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  6.8             1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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