ChemSpider 2D Image | 4-Nitrophenyl 6-O-benzoyl-3,4-O-isopropylidenehexopyranoside | C22H23NO9

4-Nitrophenyl 6-O-benzoyl-3,4-O-isopropylidenehexopyranoside

  • Molecular FormulaC22H23NO9
  • Average mass445.419 Da
  • Monoisotopic mass445.137268 Da
  • ChemSpider ID3809701

More details:

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

4-Nitrophenyl 6-O-benzoyl-3,4-O-isopropylidenehexopyranoside [ACD/IUPAC Name]
4-Nitrophenyl-6-O-benzoyl-3,4-O-isopropylidenhexopyranosid [German] [ACD/IUPAC Name]
6-O-Benzoyl-3,4-O-isopropylidènehexopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
Hexopyranoside, 4-nitrophenyl 3,4-O-(1-methylethylidene)-, 6-benzoate [ACD/Index Name]
[7-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
1042700-45-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 631.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 336.0±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 110.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 380.18
    ACD/KOC (pH 5.5): 2445.48
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 380.18
    ACD/KOC (pH 7.4): 2445.45
    Polar Surface Area: 129 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 333.9±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-014  (Modified Grain method)
    Subcooled liquid VP: 4.65E-012 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):  1.467
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.588E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -18.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4027
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0712  (months      )
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1579
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5779
 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):  6.2E-010 Pa (4.65E-012 mm Hg)
  Log Koa (Koawin est  ): 21.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+003 
       Octanol/air (Koa) model:  4.3E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0744 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.685 (BCF = 48.46)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.021E+016  hours   (2.925E+015 days)
    Half-Life from Model Lake : 7.659E+017  hours   (3.191E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       2.65e-008       3.89         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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