ChemSpider 2D Image | 2-sec-Butylphenol | C10H14O

2-sec-Butylphenol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID6718

More details:






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

2-(butan-2-yl)phenol
2-sec-Butylphenol [ACD/IUPAC Name]
2-sec-Butylphenol [German] [ACD/IUPAC Name]
2-sec-Butylphénol [French] [ACD/IUPAC Name]
Phenol, 2-(1-methylpropyl)- [ACD/Index Name]
[89-72-5]
10.1021/jm050403f
2-(1-Methylpropyl)phenol
2-(2-Butyl)phenol
2-(methylpropyl)phenol
More...

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

AI3-20801 [DBID]
B99006_ALDRICH [DBID]
BRN 1210026 [DBID]
C14138 [DBID]
CCRIS 6218 [DBID]
FEMA No. 2387 [DBID]
HSDB 5266 [DBID]
MFCD00002225 [DBID]
NCGC00090979-01 [DBID]
NCGC00090979-02 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 227.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 112.2±0.0 °C
Index of Refraction: 1.520
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.28
ACD/KOC (pH 5.5): 1490.03
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.07
ACD/KOC (pH 7.4): 1488.40
Polar Surface Area: 20 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 154.4±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) =  3.46
    Log Kow (Exper. database match) =  3.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0401  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16 deg C
    BP  (exp database):  228 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  464
       log Kow used: 3.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  895.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-006  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (exp database)
  Log Kaw used:  -4.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8487  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4028
   Biowin6 (MITI Non-Linear Model):   0.4722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3206
 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):  5 Pa (0.0375 mm Hg)
  Log Koa (Koawin est  ): 7.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-007 
       Octanol/air (Koa) model:  7.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-005 
       Mackay model           :  4.8E-005 
       Octanol/air (Koa) model:  0.000616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1147 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2611
      Log Koc:  3.417 

 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 = 1.818 (BCF = 65.75)
       log Kow used: 3.27 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      338.1  hours   (14.09 days)
    Half-Life from Model Lake :       3792  hours   (158 days)

 Removal In Wastewater Treatment:
    Total removal:               8.87  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.555           5.82         1000       
   Water     24.8            360          1000       
   Soil      74              720          1000       
   Sediment  0.694           3.24e+003    0          
     Persistence Time: 464 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form