ChemSpider 2D Image | 1,4:3,6-Dianhydro-2-[(cyclohexylmethyl)ammonio]-2-deoxy-5-O-[(4-phenoxyphenyl)carbamoyl]-D-glucitol | C26H33N2O5

1,4:3,6-Dianhydro-2-[(cyclohexylmethyl)ammonio]-2-deoxy-5-O-[(4-phenoxyphenyl)carbamoyl]-D-glucitol

  • Molecular FormulaC26H33N2O5
  • Average mass453.550 Da
  • Monoisotopic mass453.238403 Da
  • ChemSpider ID10058947

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4:3,6-Dianhydro-2-[(cyclohexylmethyl)ammonio]-2-deoxy-5-O-[(4-phenoxyphenyl)carbamoyl]-D-glucitol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2-[(cyclohexylmethyl)ammonio]-2-desoxy-5-O-[(4-phenoxyphenyl)carbamoyl]-D-glucitol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2-[(cyclohexylméthyl)ammonio]-2-désoxy-5-O-[(4-phénoxyphényl)carbamoyl]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,4:3,6-dianhydro-2-[(cyclohexylmethyl)ammonio]-2-deoxy-, 5-[(4-phenoxyphenyl)carbamate] [ACD/Index Name]

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

ZINC04236493 [DBID]

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

Density:
Boiling Point: 568.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.9±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 8.20
ACD/KOC (pH 5.5): 30.27
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 411.57
ACD/KOC (pH 7.4): 1518.77
Polar Surface Area: 83 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.4852
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -16.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3307
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1234  (months      )
   Biowin4 (Primary Survey Model) :   3.4943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1225
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5807
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 21.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  5.12E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.3001 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.091E+004
      Log Koc:  4.038 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.448E-004  L/mol-sec
  Kb Half-Life at pH 8:      89.700  years  
  Kb Half-Life at pH 7:     896.999  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.339 (BCF = 2181)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.106E+014  hours   (2.544E+013 days)
    Half-Life from Model Lake : 6.661E+015  hours   (2.775E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       6.4e-009        1.2          1000       
   Water     5.16            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

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