ChemSpider 2D Image | (1R)-1,4-Anhydro-2-deoxy-1-(4-ethylphenyl)-3,5-bis-O-(4-methylbenzoyl)-D-erythro-pentitol | C29H30O5

(1R)-1,4-Anhydro-2-deoxy-1-(4-ethylphenyl)-3,5-bis-O-(4-methylbenzoyl)-D-erythro-pentitol

  • Molecular FormulaC29H30O5
  • Average mass458.546 Da
  • Monoisotopic mass458.209320 Da
  • ChemSpider ID9736397

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R)-1,4-Anhydro-2-deoxy-1-(4-ethylphenyl)-3,5-bis-O-(4-methylbenzoyl)-D-erythro-pentitol [ACD/IUPAC Name]
(1R)-1,4-Anhydro-2-desoxy-1-(4-ethylphenyl)-3,5-bis-O-(4-methylbenzoyl)-D-erythro-pentitol [German] [ACD/IUPAC Name]
(1R)-1,4-Anhydro-2-désoxy-1-(4-éthylphényl)-3,5-bis-O-(4-méthylbenzoyl)-D-érythro-pentitol [French] [ACD/IUPAC Name]
D-erythro-Pentitol, 1,4-anhydro-2-deoxy-1-C-(4-ethylphenyl)-, bis(4-methylbenzoate), (1R)- [ACD/Index Name]
(2R,3S,5R)-5-(4-ethylphenyl)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate
872051-24-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 254.1±30.2 °C
Index of Refraction: 1.598
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.06
ACD/LogD (pH 5.5): 7.11
ACD/BCF (pH 5.5): 149329.36
ACD/KOC (pH 5.5): 175885.56
ACD/LogD (pH 7.4): 7.11
ACD/BCF (pH 7.4): 149329.36
ACD/KOC (pH 7.4): 175885.56
Polar Surface Area: 62 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 382.1±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-011  (Modified Grain method)
    Subcooled liquid VP: 4.71E-009 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):  0.00128
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.291E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  -9.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.9506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2330  (months      )
   Biowin4 (Primary Survey Model) :   3.4287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2474
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1496
 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):  6.28E-007 Pa (4.71E-009 mm Hg)
  Log Koa (Koawin est  ): 16.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78 
       Octanol/air (Koa) model:  1.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0114 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.976E+005
      Log Koc:  5.474 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.667E-002  L/mol-sec
  Kb Half-Life at pH 8:     171.903  days   
  Kb Half-Life at pH 7:       4.706  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.756 (BCF = 5.698e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.502E+008  hours   (1.459E+007 days)
    Half-Life from Model Lake :  3.82E+009  hours   (1.592E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00201         6.42         1000       
   Water     1.29            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.05e+003 hr

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