ChemSpider 2D Image | (2-Chlorocyclohexyl)methyl 4-methylpentyl phthalate | C21H29ClO4

(2-Chlorocyclohexyl)methyl 4-methylpentyl phthalate

  • Molecular FormulaC21H29ClO4
  • Average mass380.906 Da
  • Monoisotopic mass380.175446 Da
  • ChemSpider ID4929157

More details:

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

(2-Chlorcyclohexyl)methyl-4-methylpentyl-phthalat [German] [ACD/IUPAC Name]
(2-Chlorocyclohexyl)methyl 4-methylpentyl phthalate [ACD/IUPAC Name]
1,2-Benzenedicarboxylic acid, (2-chlorocyclohexyl)methyl 4-methylpentyl ester [ACD/Index Name]
Phtalate de (2-chlorocyclohexyl)méthyle et de 4-méthylpentyle [French] [ACD/IUPAC Name]
Phthalic acid, (2-chlorocyclohexyl)methyl isohexyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 148.6±19.4 °C
Index of Refraction: 1.524
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35973.33
ACD/KOC (pH 5.5): 63497.18
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 35973.33
ACD/KOC (pH 7.4): 63497.18
Polar Surface Area: 53 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 335.5±5.0 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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 3.45E-006 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):  0.004337
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-007  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -4.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8032
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5520
   Biowin6 (MITI Non-Linear Model):   0.1989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1612
 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):  0.00046 Pa (3.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00652 
       Octanol/air (Koa) model:  0.0748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.343 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1902 E-12 cm3/molecule-sec
      Half-Life =     0.661 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.412E+004
      Log Koc:  4.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.322E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.735  days   
  Kb Half-Life at pH 7:       4.127  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.680 (BCF = 4.783e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.12E+005  hours   (4668 days)
    Half-Life from Model Lake : 1.222E+006  hours   (5.093E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.0345          15.9         1000       
   Water     1.85            900          1000       
   Soil      39.1            1.8e+003     1000       
   Sediment  59              8.1e+003     0          
     Persistence Time: 3.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement