ChemSpider 2D Image | 1,4:3,6-Dianhydro-5-O-{[5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3-pyridinyl]carbonyl}-D-glucitol | C22H24N2O9

1,4:3,6-Dianhydro-5-O-{[5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3-pyridinyl]carbonyl}-D-glucitol

  • Molecular FormulaC22H24N2O9
  • Average mass460.434 Da
  • Monoisotopic mass460.148193 Da
  • ChemSpider ID2343044
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

1,4:3,6-Dianhydro-5-O-{[5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3-pyridinyl]carbonyl}-D-glucitol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-5-O-{[5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3-pyridinyl]carbonyl}-D-glucitol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-5-O-{[5-(méthoxycarbonyl)-2,6-diméthyl-4-(2-nitrophényl)-1,4-dihydro-3-pyridinyl]carbonyl}-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,4:3,6-dianhydro-5-O-[[1,4-dihydro-5-(methoxycarbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-3-pyridinyl]carbonyl]- [ACD/Index Name]
3-(3R,3AR,6S,6AR)-6-HYDROXY-HEXAHYDROFURO[3,2-B]FURAN-3-YL 5-METHYL 2,6-DIMETHYL-4-(2-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE
95105-77-4 [RN]
Sornidipine [INN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 341.5±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 111.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.76
ACD/KOC (pH 5.5): 545.47
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.82
ACD/KOC (pH 7.4): 546.12
Polar Surface Area: 149 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 318.4±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  796.1
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4547e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.380E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -21.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2442
   Biowin2 (Non-Linear Model)     :   0.1264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1531
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  2.2E-010 Pa (1.65E-012 mm Hg)
  Log Koa (Koawin est  ): 22.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  2.67E+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 = 145.5643 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   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    :  13.78
      Log Koc:  1.139 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.538E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.208  years  
  Kb Half-Life at pH 7:      62.075  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.982E+019  hours   (2.493E+018 days)
    Half-Life from Model Lake : 6.526E+020  hours   (2.719E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.39e-010       0.751        1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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