ChemSpider 2D Image | (R)-nisoldipine | C20H24N2O6

(R)-nisoldipine

  • Molecular FormulaC20H24N2O6
  • Average mass388.414 Da
  • Monoisotopic mass388.163422 Da
  • ChemSpider ID21240206

More details:






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

(4R)-2,6-Diméthyl-4-(2-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate d'isobutyle et de méthyle [French] [ACD/IUPAC Name]
(R)-nisoldipine
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-methylpropyl ester, (4R)- [ACD/Index Name]
Isobutyl methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Isobutyl-methyl-(4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
(-)-(R)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
(-)-(R)-nisoldipine
(-)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
(-)-nisoldipine
(R)-(-)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 503.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 258.2±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1042.93
ACD/KOC (pH 5.5): 5033.70
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1044.44
ACD/KOC (pH 7.4): 5040.96
Polar Surface Area: 110 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 322.2±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-017  (Modified Grain method)
    Subcooled liquid VP: 2.06E-014 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):  1286
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.38 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 :   4.73E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -20.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1190
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2890
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0814
 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):  2.75E-012 Pa (2.06E-014 mm Hg)
  Log Koa (Koawin est  ): 22.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+006 
       Octanol/air (Koa) model:  6.37E+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 = 117.1775 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  9776
      Log Koc:  3.990 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.135E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.007  years  
  Kb Half-Life at pH 7:      70.067  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.607 (BCF = 4.049)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.443E+019  hours   (1.018E+018 days)
    Half-Life from Model Lake : 2.665E+020  hours   (1.11E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       4.16e-008       1.01         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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