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ChemSpider 2D Image | Ethyl 2-chloro-3-[4-(2-methyl-2-phenylpropoxy)phenyl]propanoate | C21H25ClO3

Ethyl 2-chloro-3-[4-(2-methyl-2-phenylpropoxy)phenyl]propanoate

  • Molecular FormulaC21H25ClO3
  • Average mass360.874 Da
  • Monoisotopic mass360.149231 Da
  • ChemSpider ID168464

More details:

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

2-Chloro-3-[4-(2-méthyl-2-phénylpropoxy)phényl]propanoate d'éthyle [French] [ACD/IUPAC Name]
62516-91-0 [RN]
Benzenepropanoic acid, α-chloro-4-(2-methyl-2-phenylpropoxy)-, ethyl ester [ACD/Index Name]
Ethyl 2-chloro-3-(4-(2-methyl-2-phenylpropyloxy)phenyl)propionate
Ethyl 2-chloro-3-[4-(2-methyl-2-phenylpropoxy)phenyl]propanoate [ACD/IUPAC Name]
Ethyl-2-chlor-3-[4-(2-methyl-2-phenylpropoxy)phenyl]propanoat [German] [ACD/IUPAC Name]
6709-39-3 [RN]
C17302
Ethyl 2-chloro-3-(4-(2-methyl-2-phenylpropoxy)phenyl)propanoate
ETHYL 2-CHLORO-3-[4-(2-METHYL-2-PHENYL-PROPOXY)PHENYL]PROPANOATE

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

AL-294 [DBID]
AL 294 [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: 473.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 161.9±26.3 °C
Index of Refraction: 1.539
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4219.94
ACD/KOC (pH 5.5): 13695.82
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4219.94
ACD/KOC (pH 7.4): 13695.82
Polar Surface Area: 36 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 322.1±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.01842
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.429E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -5.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7693
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0456  (months      )
   Biowin4 (Primary Survey Model) :   3.3155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3138
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2780
 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):  0.000371 Pa (2.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00809 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5555 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.022E+005
      Log Koc:  5.009 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.697E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.708  days   
  Kb Half-Life at pH 7:      17.080  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.224 (BCF = 1.674e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+004  hours   (472 days)
    Half-Life from Model Lake : 1.237E+005  hours   (5156 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.0512          6.49         1000       
   Water     2.02            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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