ChemSpider 2D Image | 2-(2-Propyn-1-yloxy)ethyl 4-(4-pentylcyclohexyl)benzoate | C23H32O3

2-(2-Propyn-1-yloxy)ethyl 4-(4-pentylcyclohexyl)benzoate

  • Molecular FormulaC23H32O3
  • Average mass356.498 Da
  • Monoisotopic mass356.235138 Da
  • ChemSpider ID3255088

More details:

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

2-(2-Propin-1-yloxy)ethyl-4-(4-pentylcyclohexyl)benzoat [German] [ACD/IUPAC Name]
2-(2-Propyn-1-yloxy)ethyl 4-(4-pentylcyclohexyl)benzoate [ACD/IUPAC Name]
4-(4-Pentylcyclohexyl)benzoate de 2-(2-propyn-1-yloxy)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-pentylcyclohexyl)-, 2-(2-propyn-1-yloxy)ethyl ester [ACD/Index Name]
2-(PROP-2-YN-1-YLOXY)ETHYL 4-(4-PENTYLCYCLOHEXYL)BENZOATE

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

ZINC03894536 [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: 465.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 200.1±19.2 °C
Index of Refraction: 1.510
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 134982.70
ACD/KOC (pH 5.5): 163617.77
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 134982.70
ACD/KOC (pH 7.4): 163617.77
Polar Surface Area: 36 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 351.8±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.006398
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.316E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -4.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5677
   Biowin2 (Non-Linear Model)     :   0.7344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4575
   Biowin6 (MITI Non-Linear Model):   0.3012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3684
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 11.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.0562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7913 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.147 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.678E+004
      Log Koc:  4.825 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.839E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.607  days   
  Kb Half-Life at pH 7:       7.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.662 (BCF = 4.589e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1137  hours   (47.37 days)
    Half-Life from Model Lake : 1.256E+004  hours   (523.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.203           6.29         1000       
   Water     4.16            360          1000       
   Soil      30.6            720          1000       
   Sediment  65.1            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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