ChemSpider 2D Image | MFCD08275583 | C13H20O

MFCD08275583

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID517379

More details:

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

(2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-ol
2-(4-Isobutylphenyl)-1-propanol [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-1-propanol [German] [ACD/IUPAC Name]
2-(4-Isobutylphényl)-1-propanol [French] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)propanol
2-(4-Isobutylphenyl)propyl alcohol
2-[4-(2-methylpropyl)phenyl]propan-1-ol
36039-36-8 [RN]
Benzeneethanol, β-methyl-4-(2-methylpropyl)-
Benzeneethanol, β-methyl-4-(2-methylpropyl)- [ACD/Index Name]
More...

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

074734J69N [DBID]
1945151 [DBID]
UNII:074734J69N [DBID]
14TRB9JHZ8 [DBID]
447XFQ34WK [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 223.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 105.3±3.7 °C
Index of Refraction: 1.510
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.28
ACD/KOC (pH 5.5): 1495.65
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.28
ACD/KOC (pH 7.4): 1495.65
Polar Surface Area: 20 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 203.2±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000177  (Modified Grain method)
    Subcooled liquid VP: 0.000264 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):  68.03
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-007  atm-m3/mole
   Group Method:   5.60E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.583E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -4.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9241
   Biowin2 (Non-Linear Model)     :   0.9276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2686
   Biowin6 (MITI Non-Linear Model):   0.2659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0054
 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):  0.0352 Pa (0.000264 mm Hg)
  Log Koa (Koawin est  ): 8.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-005 
       Octanol/air (Koa) model:  5.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00307 
       Mackay model           :  0.00677 
       Octanol/air (Koa) model:  0.00411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4144 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  426.2
      Log Koc:  2.630 

 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 = 1.677 (BCF = 47.54)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1451  hours   (60.47 days)
    Half-Life from Model Lake : 1.595E+004  hours   (664.5 days)

 Removal In Wastewater Treatment:
    Total removal:              26.99  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.67  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       1.11            15.6         1000       
   Water     22.8            360          1000       
   Soil      73.6            720          1000       
   Sediment  2.5             3.24e+003    0          
     Persistence Time: 504 hr

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