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ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)cyclohexyl (2-ethoxyphenoxy)acetate | C20H30O4

4-(2-Methyl-2-propanyl)cyclohexyl (2-ethoxyphenoxy)acetate

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID1794534

More details:

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

(2-Éthoxyphénoxy)acétate de 4-(2-méthyl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)cyclohexyl (2-ethoxyphenoxy)acetate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)cyclohexyl-(2-ethoxyphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2-ethoxyphenoxy)-, 4-(1,1-dimethylethyl)cyclohexyl ester [ACD/Index Name]

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

ZINC03287562 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 414.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 177.3±21.8 °C
Index of Refraction: 1.510
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7748.61
ACD/KOC (pH 5.5): 21159.10
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7748.61
ACD/KOC (pH 7.4): 21159.10
Polar Surface Area: 45 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 317.0±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.1003
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-006  atm-m3/mole
   Group Method:   1.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.353E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -4.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8424
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7561
   Biowin6 (MITI Non-Linear Model):   0.6142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0194
 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):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 9.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.0958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0009 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.049E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.649  days   
  Kb Half-Life at pH 7:      76.486  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.704 (BCF = 5055)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      451.8  hours   (18.82 days)
    Half-Life from Model Lake :       5082  hours   (211.7 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           6.26         1000       
   Water     5.59            900          1000       
   Soil      41.1            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

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