ChemSpider 2D Image | 3-(2-Chlorophenyl)-4-oxo-4H-chromen-7-yl pivalate | C20H17ClO4

3-(2-Chlorophenyl)-4-oxo-4H-chromen-7-yl pivalate

  • Molecular FormulaC20H17ClO4
  • Average mass356.800 Da
  • Monoisotopic mass356.081543 Da
  • ChemSpider ID1002242

More details:

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

3-(2-Chlorophenyl)-4-oxo-4H-chromen-7-yl pivalate [ACD/IUPAC Name]
3-(2-Chlorphenyl)-4-oxo-4H-chromen-7-ylpivalat [German] [ACD/IUPAC Name]
Pivalate de 3-(2-chlorophényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 3-(2-chlorophenyl)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
3-(2-chlorophenyl)-4-oxochromen-7-yl 2,2-dimethylpropanoate
431066-33-0 [RN]

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

ZINC00947020 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 183.8±27.7 °C
Index of Refraction: 1.593
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3090.04
ACD/KOC (pH 5.5): 10957.50
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3090.04
ACD/KOC (pH 7.4): 10957.50
Polar Surface Area: 53 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 278.4±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-009  (Modified Grain method)
    Subcooled liquid VP: 4.6E-007 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):  0.243
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072903 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -7.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5242
   Biowin2 (Non-Linear Model)     :   0.5195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0516  (months      )
   Biowin4 (Primary Survey Model) :   3.2980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4461
   Biowin6 (MITI Non-Linear Model):   0.1125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9227
 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):  6.13E-005 Pa (4.6E-007 mm Hg)
  Log Koa (Koawin est  ): 12.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0489 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.639 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4235 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.448 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4808
      Log Koc:  3.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.450E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.253  days   
  Kb Half-Life at pH 7:     232.532  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.396 (BCF = 248.8)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+006  hours   (6.12E+004 days)
    Half-Life from Model Lake : 1.602E+007  hours   (6.676E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.0074          1.71         1000       
   Water     6.24            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  24.2            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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