ChemSpider 2D Image | (C9)-CP-47497 | C23H38O2

(C9)-CP-47497

  • Molecular FormulaC23H38O2
  • Average mass346.547 Da
  • Monoisotopic mass346.287170 Da
  • ChemSpider ID10443275

More details:

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

(C9)-CP-47497
2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-decanyl)phenol [ACD/IUPAC Name]
2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-decanyl)phenol [German] [ACD/IUPAC Name]
2-(3-Hydroxycyclohexyl)-5-(2-méthyl-2-décanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 5-(1,1-dimethylnonyl)-2-(3-hydroxycyclohexyl)- [ACD/Index Name]
134308-14-8 [RN]
2-(3-hydroxycyclohexyl)-5-(2-methyldecan-2-yl)phenol [ACD/IUPAC Name]
7W96Y4OF1O

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

Density: 1.0±0.1 g/cm3
Boiling Point: 448.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 189.0±23.3 °C
Index of Refraction: 1.523
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.48
ACD/LogD (pH 5.5): 7.69
ACD/BCF (pH 5.5): 414594.31
ACD/KOC (pH 5.5): 365312.88
ACD/LogD (pH 7.4): 7.69
ACD/BCF (pH 7.4): 414067.97
ACD/KOC (pH 7.4): 364849.09
Polar Surface Area: 40 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 348.3±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) =  8.14
    Log Kow (Exper. database match) =  8.16
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 6.75E-009 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):  0.008594
       log Kow used: 8.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-010  atm-m3/mole
   Group Method:   2.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.445E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (exp database)
  Log Kaw used:  -7.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8363
   Biowin2 (Non-Linear Model)     :   0.6924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4275
   Biowin6 (MITI Non-Linear Model):   0.2529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4674
 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):  9E-007 Pa (6.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.6255 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.825E+005
      Log Koc:  5.451 

 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 = 1.721 (BCF = 52.58)
       log Kow used: 8.16 (expkow database)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.78E+006  hours   (1.992E+005 days)
    Half-Life from Model Lake : 5.215E+007  hours   (2.173E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0237          2.18         1000       
   Water     1.83            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 3.32e+003 hr

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