ChemSpider 2D Image | nemadipine A | C19H18F5NO4

nemadipine A

  • Molecular FormulaC19H18F5NO4
  • Average mass419.342 Da
  • Monoisotopic mass419.115601 Da
  • ChemSpider ID2131894

More details:

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

2,6-Diméthyl-4-(pentafluorophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-3,5-pyridinedicarboxylate
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-, diethyl ester [ACD/Index Name]
54280-71-6 [RN]
Diethyl 2,6-dimethyl-4-(pentafluorophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
diethyl 2,6-dimethyl-4-(pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Diethyl-2,6-dimethyl-4-(pentafluorphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
nemadipine A
NEMADIPINE-A
1,4-Dihydro-2,6-dimethyl-4- -3,5-pyridinedicarboxylicaciddiethylester
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  • Miscellaneous

    • Chemical Class:

      A dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluoropheny l group. An L-type calcium channel <greek>alpha</greek><smallsub>1</smallsub>-subunit antagonist. When exposed to the microscopic soil nematode <ital>Caenorhabditis elegans</ital>, nemadipine-A induce s a variety of defects including those affecting morphology and egg laying. ChEBI CHEBI:78546
      A dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluoropheny l group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induce; s a variety of defects including those affectin g morphology and egg laying. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78546
      A dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluoropheny l group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. ChEBI CHEBI:78546

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

Density: 1.3±0.1 g/cm3
Boiling Point: 403.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.0±28.7 °C
Index of Refraction: 1.488
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1595.56
ACD/KOC (pH 5.5): 6825.23
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1597.16
ACD/KOC (pH 7.4): 6832.10
Polar Surface Area: 65 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 314.5±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  2.454
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.87 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 :   7.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.475E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -8.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.9452
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4678  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3629
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0094
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 13.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  3.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2608 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 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): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.465E+004
      Log Koc:  4.976 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.892 (BCF = 779.9)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.696E+007  hours   (7.066E+005 days)
    Half-Life from Model Lake :  1.85E+008  hours   (7.708E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000117        1.01         1000       
   Water     3.42            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.63            3.89e+004    0          
     Persistence Time: 8.72e+003 hr

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