ChemSpider 2D Image | 2-CHLORO-3',4'-BIS(PIVALOYLOXY)ACETOPHENONE | C18H23ClO5

2-CHLORO-3',4'-BIS(PIVALOYLOXY)ACETOPHENONE

  • Molecular FormulaC18H23ClO5
  • Average mass354.825 Da
  • Monoisotopic mass354.123413 Da
  • ChemSpider ID8888501

More details:

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

185448-73-1 [RN]
2-CHLORO-3',4'-BIS(PIVALOYLOXY)ACETOPHENONE
4-(Chloracetyl)-1,2-phenylen-bis(2,2-dimethylpropanoat) [German] [ACD/IUPAC Name]
4-(Chloroacetyl)-1,2-phenylene bis(2,2-dimethylpropanoate) [ACD/IUPAC Name]
Bis(2,2-diméthylpropanoate) de 4-(2-chloroacétyl)-1,2-phénylène [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 4-(2-chloroacetyl)-1,2-phenylene ester [ACD/Index Name]
(R)-(1-Boc-Pyrrolidin-3-yl)-aceticacid
(R)-2-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)acetic acid;(R)-(1-BOC-PYRROLIDIN-3-YL)-ACETIC ACID
[185448-73-1] [RN]
2,2-dimethylpropanoic acid [4-(2-chloro-1-oxoethyl)-2-(2,2-dimethyl-1-oxopropoxy)phenyl] ester
More...

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

CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 164.7±27.7 °C
Index of Refraction: 1.509
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.72
ACD/KOC (pH 5.5): 3580.89
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.72
ACD/KOC (pH 7.4): 3580.89
Polar Surface Area: 70 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 306.7±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-006  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.7906
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -6.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4546
   Biowin2 (Non-Linear Model)     :   0.5931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0756  (months      )
   Biowin4 (Primary Survey Model) :   3.3640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6746
   Biowin6 (MITI Non-Linear Model):   0.2836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6330
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  0.0743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6164 E-12 cm3/molecule-sec
      Half-Life =     4.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.6
      Log Koc:  2.531 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.222E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.001  days   
  Kb Half-Life at pH 7:     190.013  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.945 (BCF = 88.05)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.025E+005  hours   (1.677E+004 days)
    Half-Life from Model Lake : 4.391E+006  hours   (1.83E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0126          98.1         1000       
   Water     7.66            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.1             1.3e+004     0          
     Persistence Time: 3.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement