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Search term: SNGUFJCOYPVAOC (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Cyclopentyl hexanoate | C11H20O2

Cyclopentyl hexanoate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID192332

More details:






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

5413-59-2 [RN]
Cyclopentyl hexanoate [ACD/IUPAC Name]
Cyclopentyl-hexanoat [German] [ACD/IUPAC Name]
Hexanoate de cyclopentyle [French] [ACD/IUPAC Name]
Hexanoic acid, cyclopentyl ester [ACD/Index Name]
625-04-7 [RN]

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

NSC6592 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 231.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 92.9±6.0 °C
Index of Refraction: 1.452
Molar Refractivity: 52.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.73
ACD/KOC (pH 5.5): 2452.62
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.73
ACD/KOC (pH 7.4): 2452.62
Polar Surface Area: 26 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 31.7±5.0 dyne/cm
Molar Volume: 195.7±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0567  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.03
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   3.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.577E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7971
   Biowin6 (MITI Non-Linear Model):   0.9008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2740
 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):  7.2 Pa (0.054 mm Hg)
  Log Koa (Koawin est  ): 5.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  8.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1212 E-12 cm3/molecule-sec
      Half-Life =     0.962 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.469 (BCF = 294.7)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.737  hours
    Half-Life from Model Lake :      154.6  hours   (6.441 days)

 Removal In Wastewater Treatment:
    Total removal:              42.75  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    33.78  percent
    Total to Air:                8.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            23.1         1000       
   Water     17.3            360          1000       
   Soil      77.3            720          1000       
   Sediment  2.86            3.24e+003    0          
     Persistence Time: 442 hr




                    

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