Found 33 results

Search term: MF = 'C_{23}H_{25}NO_{10}'
ChemSpider 2D Image | 4-Nitrophenyl 2,3-di-O-acetyl-6-O-benzyl-beta-D-galactopyranoside | C23H25NO10

4-Nitrophenyl 2,3-di-O-acetyl-6-O-benzyl-β-D-galactopyranoside

  • Molecular FormulaC23H25NO10
  • Average mass475.445 Da
  • Monoisotopic mass475.147858 Da
  • ChemSpider ID9469453

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,3-Di-O-acétyl-6-O-benzyl-β-D-galactopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl 2,3-di-O-acetyl-6-O-benzyl-β-D-galactopyranoside [ACD/IUPAC Name]
4-Nitrophenyl-2,3-di-O-acetyl-6-O-benzyl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
β-D-Galactopyranoside, 4-nitrophenyl 6-O-(phenylmethyl)-, 2,3-diacetate [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 630.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 334.9±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.00
ACD/KOC (pH 5.5): 980.20
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.00
ACD/KOC (pH 7.4): 980.19
Polar Surface Area: 146 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 346.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  2.932
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-022  atm-m3/mole
   Group Method:   3.01E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -19.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2885
   Biowin2 (Non-Linear Model)     :   0.5533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2876
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1781
 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):  3.56E-010 Pa (2.67E-012 mm Hg)
  Log Koa (Koawin est  ): 22.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+003 
       Octanol/air (Koa) model:  4E+009 
   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 =  66.7640 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.922 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    :  20.79
      Log Koc:  1.318 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.816E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.162  days   
  Kb Half-Life at pH 7:       1.209  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.243 (BCF = 17.48)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.569E+018  hours   (1.07E+017 days)
    Half-Life from Model Lake : 2.802E+019  hours   (1.168E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       2.18e-009       3.84         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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