ChemSpider 2D Image | CZ8800000 | C14H22O2

CZ8800000

  • Molecular FormulaC14H22O2
  • Average mass222.323 Da
  • Monoisotopic mass222.161987 Da
  • ChemSpider ID71657

More details:

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

1,3-Benzenediol, 4,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
1,3-Di-tert-butyl-4,6-dihydroxybenzene
226-366-3 [EINECS]
4,6-Bis(2-methyl-2-propanyl)-1,3-benzenediol [ACD/IUPAC Name]
4,6-Bis(2-méthyl-2-propanyl)-1,3-benzènediol [French] [ACD/IUPAC Name]
4,6-Bis(2-methyl-2-propanyl)-1,3-benzoldiol [German] [ACD/IUPAC Name]
4,6-DI(TERT-BUTYL)BENZENE-1,3-DIOL
4,6-Di-tert-butylbenzene-1,3-diol
4,6-Di-tert-butylresorcinol
5374-06-1 [RN]
More...

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

2049541 [DBID]
4W0IAD4I0R [DBID]
01.06.5374 [DBID]
66733_FLUKA [DBID]
BRN 2049541 [DBID]
CBDivE_015183 [DBID]
CCRIS 4693 [DBID]
CCRIS 5829 [DBID]
UNII:4W0IAD4I0R [DBID]
UNII-4W0IAD4I0R [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 135.7±16.9 °C
Index of Refraction: 1.520
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1013.61
ACD/KOC (pH 5.5): 4934.05
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1013.40
ACD/KOC (pH 7.4): 4932.98
Polar Surface Area: 40 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 219.7±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-006  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  9.145
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-010  atm-m3/mole
   Group Method:   3.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -7.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5055
   Biowin2 (Non-Linear Model)     :   0.1446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3333
   Biowin6 (MITI Non-Linear Model):   0.1467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3392
 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):  0.00721 Pa (5.41E-005 mm Hg)
  Log Koa (Koawin est  ): 12.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000416 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0148 
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2837 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): 0.0235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303E+004
      Log Koc:  4.362 

 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 = 2.586 (BCF = 385.2)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.25E+006  hours   (9.375E+004 days)
    Half-Life from Model Lake : 2.455E+007  hours   (1.023E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00238         1.28         1000       
   Water     9.04            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  14.9            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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