ChemSpider 2D Image | DIMETHYL PHENYLBUTANOL | C12H18O

DIMETHYL PHENYLBUTANOL

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID90235

More details:

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

2035-93-0 [RN]
218-002-7 [EINECS]
4-Methyl-4-phenyl-2-pentanol [ACD/IUPAC Name]
4-Methyl-4-phenyl-2-pentanol [German] [ACD/IUPAC Name]
4-Méthyl-4-phényl-2-pentanol [French] [ACD/IUPAC Name]
4-methyl-4-phenylpentan-2-ol
4-Phenyl-4,4-dimethyl-2-butanol
Benzenepropanol, α,γ,γ-trimethyl- [ACD/Index Name]
Benzenepropanol, α,γ,γ-trimethyl-
DIMETHYL PHENYLBUTANOL
More...

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

M44D8GBX7A [DBID]
UNII:M44D8GBX7A [DBID]
NSC 245167 [DBID]
NSC245167 [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: 267.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 106.5±14.5 °C
Index of Refraction: 1.504
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.90
ACD/KOC (pH 5.5): 1096.04
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.90
ACD/KOC (pH 7.4): 1096.04
Polar Surface Area: 20 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 187.0±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00129  (Modified Grain method)
    Subcooled liquid VP: 0.00152 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):  252
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  453.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-007  atm-m3/mole
   Group Method:   4.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7656
   Biowin2 (Non-Linear Model)     :   0.8417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4516
   Biowin6 (MITI Non-Linear Model):   0.4430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 7.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  1.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7024 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.3
      Log Koc:  2.306 

 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 = 1.227 (BCF = 16.85)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1758  hours   (73.25 days)
    Half-Life from Model Lake : 1.929E+004  hours   (803.8 days)

 Removal In Wastewater Treatment:
    Total removal:              10.07  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            17.5         1000       
   Water     23.3            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.766           3.24e+003    0          
     Persistence Time: 501 hr

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