ChemSpider 2D Image | Pranidipine | C25H24N2O6

Pranidipine

  • Molecular FormulaC25H24N2O6
  • Average mass448.468 Da
  • Monoisotopic mass448.163422 Da
  • ChemSpider ID4940726
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-Cinnamyl Methyl (±)-1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate
2,6-Diméthyl-4-(3-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de méthyle et de (2E)-3-phényl-2-propén-1-yle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (2E)-3-phenyl-2-propen-1-yl ester [ACD/Index Name]
6846
99522-79-9 [RN]
Methyl (2E)-3-phenyl-2-propen-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
methyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Methyl-(2E)-3-phenyl-2-propen-1-yl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
Pranidipine [INN] [Wiki]
(E)-Cinnamyl methyl (±)-1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9DES9QVH58 [DBID]
UNII:9DES9QVH58 [DBID]
BRN 5654325 [DBID]
CCRIS 6666 [DBID]
FRC 8411 [DBID]
OPC 13340 [DBID]
OPC-13340 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.1±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4770.62
ACD/KOC (pH 5.5): 14946.44
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4777.46
ACD/KOC (pH 7.4): 14967.85
Polar Surface Area: 110 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 357.6±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) =  4.97
    Log Kow (Exper. database match) =  4.26
       Exper. Ref:  Masumato et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  1.455
       log Kow used: 4.26 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.371 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 :   4.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.940E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (exp database)
  Log Kaw used:  -12.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9139
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0383
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0612
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  2.54E+004 
   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 = 171.7614 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.3614 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.747 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.868748 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    34.693748 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.987 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.793 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.717E+005
      Log Koc:  5.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.676E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.861  years  
  Kb Half-Life at pH 7:      28.613  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.580 (BCF = 380.4)
       log Kow used: 4.26 (expkow database)

 Volatilization from Water:
    Henry LC:  4.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.883E+011  hours   (1.201E+010 days)
    Half-Life from Model Lake : 3.146E+012  hours   (1.311E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       3.06e-005       0.594        1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.56            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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