ChemSpider 2D Image | (2R)-(2-Formylphenyl)(hydroxy)acetyl chloride | C9H7ClO3

(2R)-(2-Formylphenyl)(hydroxy)acetyl chloride

  • Molecular FormulaC9H7ClO3
  • Average mass198.603 Da
  • Monoisotopic mass198.008377 Da
  • ChemSpider ID17206672

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-(2-Formylphenyl)(hydroxy)acetyl chloride [ACD/IUPAC Name]
(2R)-(2-Formylphenyl)(hydroxy)acetylchlorid [German] [ACD/IUPAC Name]
29169-64-0 [RN]
Benzeneacetyl chloride, 2-formyl-α-hydroxy-, (αR)- [ACD/Index Name]
Chlorure de (2R)-(2-formylphényl)(hydroxy)acétyle [French] [ACD/IUPAC Name]
(2R)-2-(2-FORMYLPHENYL)-2-HYDROXYACETYL CHLORIDE
(R)-(-)-2-Formylmandeloyl chloride
(R)-(-)-O-Formylmandeloyl chloride
(r)-(-)-o-formylmandeloylchloride
(R)-o-formylmandeloyl chloride

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: 1.4±0.1 g/cm3
Boiling Point: 347.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 163.7±27.9 °C
Index of Refraction: 1.613
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.27
ACD/KOC (pH 5.5): 98.43
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.27
ACD/KOC (pH 7.4): 98.42
Polar Surface Area: 54 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 140.7±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  4.551e+005
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -6.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0964
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8873  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7169
   Biowin6 (MITI Non-Linear Model):   0.7829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7428
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00437 Pa (3.28E-005 mm Hg)
  Log Koa (Koawin est  ): 5.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000686 
       Octanol/air (Koa) model:  7.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0242 
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  5.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9963 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.948E+004  hours   (1645 days)
    Half-Life from Model Lake : 4.308E+005  hours   (1.795E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.387           13.5         1000       
   Water     40.9            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.075           3.24e+003    0          
     Persistence Time: 500 hr

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