ChemSpider 2D Image | 5-(1,1-Dimethylheptyl)resorcinol | C15H24O2

5-(1,1-Dimethylheptyl)resorcinol

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID82953

More details:

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

1,3-Benzenediol, 5-(1,1-dimethylheptyl)- [ACD/Index Name]
260-193-4 [EINECS]
5-(1,1-Dimethylheptyl)resorcinol
5-(1,1-Dimethyl-heptyl)resorcinol
5-(2-Methyl-2-octanyl)-1,3-benzenediol [ACD/IUPAC Name]
5-(2-Méthyl-2-octanyl)-1,3-benzènediol [French] [ACD/IUPAC Name]
5-(2-Methyl-2-octanyl)-1,3-benzoldiol [German] [ACD/IUPAC Name]
5-(2-Methyloctan-2-yl)benzene-1,3-diol
5-(2-Methyloctan-2-yl)benzol-1,3-diol
56469-10-4 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC02585696 [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: 358.5±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 162.4±14.2 °C
    Index of Refraction: 1.520
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4035.81
    ACD/KOC (pH 5.5): 13264.97
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 4004.89
    ACD/KOC (pH 7.4): 13163.36
    Polar Surface Area: 40 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 235.5±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  2.626
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-010  atm-m3/mole
   Group Method:   9.96E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -7.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7911
   Biowin2 (Non-Linear Model)     :   0.8306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4780
   Biowin6 (MITI Non-Linear Model):   0.4120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0495
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 12.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  2.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5829 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.12E+004
      Log Koc:  4.852 

 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 = 3.456 (BCF = 2859)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.037E+005  hours   (3.766E+004 days)
    Half-Life from Model Lake : 9.859E+006  hours   (4.108E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0121          1.24         1000       
   Water     10.6            360          1000       
   Soil      61.8            720          1000       
   Sediment  27.6            3.24e+003    0          
     Persistence Time: 964 hr

    Click to predict properties on the Chemicalize site


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