ChemSpider 2D Image | 4G1ZS7GQ2R | C19H20N2O7

4G1ZS7GQ2R

  • Molecular FormulaC19H20N2O7
  • Average mass388.371 Da
  • Monoisotopic mass388.127045 Da
  • ChemSpider ID21235325

More details:






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

(R)-aranidipine
148372-43-4 [RN]
2,6-Diméthyl-4-(2-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de méthyle et de 2-oxopropyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-oxopropyl ester [ACD/Index Name]
4G1ZS7GQ2R
Methyl 2-oxopropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Methyl-2-oxopropyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
86780-90-7 [RN]
Aranidipine [INN] [Wiki]
ARANIDIPINE, (R)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 530.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.4±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.55
ACD/KOC (pH 5.5): 1035.86
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.68
ACD/KOC (pH 7.4): 1037.02
Polar Surface Area: 128 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 302.4±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-018  (Modified Grain method)
    Subcooled liquid VP: 5.49E-015 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):  6.162e+004
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19781 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 :   9.63E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.876E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -23.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1259
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4571
   Biowin6 (MITI Non-Linear Model):   0.1457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2279
 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):  7.32E-013 Pa (5.49E-015 mm Hg)
  Log Koa (Koawin est  ): 23.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+006 
       Octanol/air (Koa) model:  3.35E+010 
   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 = 113.8414 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 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    :  552.6
      Log Koc:  2.742 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.438E-002  L/mol-sec
  Kb Half-Life at pH 8:     233.357  days   
  Kb Half-Life at pH 7:       6.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+022  hours   (4.999E+020 days)
    Half-Life from Model Lake : 1.309E+023  hours   (5.453E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.36e-010       1.02         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr




                    

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