ChemSpider 2D Image | 2,3,3-Trimethyl-2-butanol | C7H16O

2,3,3-Trimethyl-2-butanol

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID11186

More details:

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

2,3,3-Trimethyl-2-butanol [ACD/IUPAC Name]
2,3,3-Trimethyl-2-butanol [German] [ACD/IUPAC Name]
2,3,3-Triméthyl-2-butanol [French] [ACD/IUPAC Name]
2,3,3-trimethylbutan-2-ol
2-Butanol, 2,3,3-trimethyl- [ACD/Index Name]
594-83-2 [RN]
[594-83-2] [RN]
2,3, 3-Trimethyl-2-butanol
2,3,3,-TRIMETHYL-2-BUTANOL
2,3,3-Trimethyl 2-butanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 227929 [DBID]
NSC227929 [DBID]
ZINC01757877 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 131.5±0.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.0±6.0 kJ/mol
Flash Point: 33.6±8.6 °C
Index of Refraction: 1.421
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 196.54
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.23
ACD/KOC (pH 7.4): 196.54
Polar Surface Area: 20 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 141.7±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  17 deg C
    BP  (exp database):  131 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5478
       log Kow used: 2.09 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.2e+004 mg/L (40 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14277 mg/L
    Wat Sol (Exper. database match) =  22000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-005  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -3.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3244
   Biowin2 (Non-Linear Model)     :   0.1103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5037
   Biowin6 (MITI Non-Linear Model):   0.5165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2302
 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):  468 Pa (3.51 mm Hg)
  Log Koa (Koawin est  ): 5.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-009 
       Octanol/air (Koa) model:  3.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-007 
       Mackay model           :  5.13E-007 
       Octanol/air (Koa) model:  2.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6754 E-12 cm3/molecule-sec
      Half-Life =     6.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    76.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.72E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.797
      Log Koc:  0.832 

 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 = 0.911 (BCF = 8.145)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.07  hours   (1.17 days)
    Half-Life from Model Lake :      396.6  hours   (16.53 days)

 Removal In Wastewater Treatment:
    Total removal:               3.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.71            153          1000       
   Water     28.3            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 768 hr

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