ChemSpider 2D Image | MFCD00517722 | C14H16O4

MFCD00517722

  • Molecular FormulaC14H16O4
  • Average mass248.274 Da
  • Monoisotopic mass248.104858 Da
  • ChemSpider ID145146

More details:

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

1,2-Benzenedicarboxylic acid 1-cyclohexyl ester
1,2-Benzenedicarboxylic acid, cyclohexyl ester
1,2-Benzenedicarboxylic acid, monocyclohexyl ester [ACD/Index Name]
2-[(Cyclohexyloxy)carbonyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(Cyclohexyloxy)carbonyl]benzoic acid [ACD/IUPAC Name]
7517-36-4 [RN]
Acide 2-[(cyclohexyloxy)carbonyl]benzoïque [French] [ACD/IUPAC Name]
MFCD00517722
Monocyclohexyl phthalate
Mono-cyclohexyl phthalate
More...

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

1976696 [DBID]
AI3-11211 [DBID]
BRN 1976696 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 410.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 154.6±17.5 °C
Index of Refraction: 1.564
Molar Refractivity: 65.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 15.33
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.76
Polar Surface Area: 64 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 200.7±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  18.95
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-009  atm-m3/mole
   Group Method:   1.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9804
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8382
   Biowin6 (MITI Non-Linear Model):   0.8561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3312
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00311 Pa (2.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000966 
       Octanol/air (Koa) model:  0.0207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0337 
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  0.623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7662 E-12 cm3/molecule-sec
      Half-Life =     0.838 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.2
      Log Koc:  2.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.839E+006  hours   (2.433E+005 days)
    Half-Life from Model Lake :  6.37E+007  hours   (2.654E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00284         20.1         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.949           3.24e+003    0          
     Persistence Time: 787 hr

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