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Search term: 21740-23-8 (Found by approved synonym)
ChemSpider 2D Image | 3,5-Bis-O-(4-chlorobenzoyl)-2-deoxy-alpha-D-erythro-pentofuranosyl chloride | C19H15Cl3O5

3,5-Bis-O-(4-chlorobenzoyl)-2-deoxy-α-D-erythro-pentofuranosyl chloride

  • Molecular FormulaC19H15Cl3O5
  • Average mass429.678 Da
  • Monoisotopic mass427.998505 Da
  • ChemSpider ID8021255

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

21740-23-8 [RN]
3,5-Bis-O-(4-chlorbenzoyl)-2-desoxy-α-D-erythro-pentofuranosylchlorid [German] [ACD/IUPAC Name]
3,5-Bis-O-(4-chlorobenzoyl)-2-deoxy-α-D-erythro-pentofuranosyl chloride [ACD/IUPAC Name]
53263 [Beilstein]
Chlorure de 3,5-bis-O-(4-chlorobenzoyl)-2-désoxy-α-D-érythro-pentofuranosyle [French] [ACD/IUPAC Name]
T5OTJ B1OVR DG& COVR DG& EG &&D-Ribo Form [WLN]
α-D-erythro-Pentofuranosyl chloride, 2-deoxy-, bis(4-chlorobenzoate) [ACD/Index Name]
(2R,3S,5R)-5-Chloro-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate
(3S,2R,5R)-5-chloro-2-[(4-chlorophenylcarbonyloxy)methyl]oxolan-3-yl 4-chlorobenzoate
[(2R,3S,5R)-5-Chloro-3-(4-chlorobenzoyloxy)oxolan-2-yl]methyl 4-chlorobenzoate
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 530.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 193.1±29.1 °C
Index of Refraction: 1.610
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3954.22
ACD/KOC (pH 5.5): 13072.83
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3954.22
ACD/KOC (pH 7.4): 13072.83
Polar Surface Area: 62 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 293.2±5.0 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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-009  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  0.1785
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.600E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0678
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9350  (months      )
   Biowin4 (Primary Survey Model) :   3.2447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3084
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6358
 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):  3.35E-005 Pa (2.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  68.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.764 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2204 E-12 cm3/molecule-sec
      Half-Life =     0.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4077
      Log Koc:  3.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.931E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.371  days   
  Kb Half-Life at pH 7:     273.706  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.951 (BCF = 893.7)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.523E+008  hours   (1.051E+007 days)
    Half-Life from Model Lake : 2.753E+009  hours   (1.147E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000104        21           1000       
   Water     7.06            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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