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Search term: 1638-63-7 (Found by approved synonym)
ChemSpider 2D Image | O-ACETYLMANDELIC CHLORIDE | C10H9ClO3

O-ACETYLMANDELIC CHLORIDE

  • Molecular FormulaC10H9ClO3
  • Average mass212.630 Da
  • Monoisotopic mass212.024017 Da
  • ChemSpider ID88177

More details:

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

1638-63-7 [RN]
216-674-6 [EINECS]
2-Acetoxy-2-Phenylacetyl Chloride
2-Chlor-2-oxo-1-phenylethyl-acetat [German] [ACD/IUPAC Name]
2-Chloro-2-oxo-1-phenylethyl acetate [ACD/IUPAC Name]
Acétate de 2-chloro-2-oxo-1-phényléthyle [French] [ACD/IUPAC Name]
Benzeneacetyl chloride, α-(acetyloxy)-
Benzeneacetyl chloride, α-(acetyloxy)- [ACD/Index Name]
O-ACETYLMANDELIC CHLORIDE
O-Acetylmandeloyl chloride
More...

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

MFCD00000714 [DBID]
NSC28337 [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: 260.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 116.3±24.4 °C
Index of Refraction: 1.528
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.02
ACD/KOC (pH 5.5): 547.80
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.02
ACD/KOC (pH 7.4): 547.80
Polar Surface Area: 43 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 168.0±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00386  (Modified Grain method)
    MP  (exp database):  36 deg C
    Subcooled liquid VP: 0.00485 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):  9451
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7128.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -4.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9486
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8915  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7748  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4550
   Biowin6 (MITI Non-Linear Model):   0.4294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7025
 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):  0.647 Pa (0.00485 mm Hg)
  Log Koa (Koawin est  ): 5.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-006 
       Octanol/air (Koa) model:  3.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  2.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8761 E-12 cm3/molecule-sec
      Half-Life =     2.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.53
      Log Koc:  1.629 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      944.8  hours   (39.37 days)
    Half-Life from Model Lake : 1.043E+004  hours   (434.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.57            52.7         1000       
   Water     43.4            360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 384 hr

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