ChemSpider 2D Image | 3-Ethyl 5-methyl 2-{[(2-formamidoethyl)sulfanyl]methyl}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C21H25N3O7S

3-Ethyl 5-methyl 2-{[(2-formamidoethyl)sulfanyl]methyl}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC21H25N3O7S
  • Average mass463.504 Da
  • Monoisotopic mass463.141327 Da
  • ChemSpider ID169341

More details:






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

118587-22-7 [RN]
2-{[(2-Formamidoéthyl)sulfanyl]méthyl}-6-méthyl-4-(3-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de 3-éthyle et de 5-méthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 2-[[[2-(formylamino)ethyl]thio]methyl]-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester [ACD/Index Name]
3-Ethyl 5-methyl 2-{[(2-formamidoethyl)sulfanyl]methyl}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
3-Ethyl-5-methyl-2-{[(2-formamidoethyl)sulfanyl]methyl}-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
13907-95-4 [RN]
3,5-Pyridinedicarboxylic acid, 2-(((2-(formylamino)ethyl)thio)methyl)-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester
3-ethyl 5-methyl 2-({[2-(formylamino)ethyl]sulfanyl}methyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
BENZYL[1-(2-FORMYLPYRROLIDIN-1-YL)-1-OXOPROPAN-2-YL]CARBAMATE

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

Bbr-2160 [DBID]
GDI0D01TM4 [DBID]
UNII:GDI0D01TM4 [DBID]
Bbr 2160 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.4±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.84
ACD/KOC (pH 5.5): 2072.93
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.94
ACD/KOC (pH 7.4): 2073.66
Polar Surface Area: 165 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 359.5±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-014  (Modified Grain method)
    Subcooled liquid VP: 2.66E-011 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):  222.8
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3405.1 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 :   6.27E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -19.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9889
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1811  (months      )
   Biowin4 (Primary Survey Model) :   3.7087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2150
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0227
 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):  3.55E-009 Pa (2.66E-011 mm Hg)
  Log Koa (Koawin est  ): 21.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  846 
       Octanol/air (Koa) model:  3.72E+008 
   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 = 190.5895 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   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    :  6100
      Log Koc:  3.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.307E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.644  years  
  Kb Half-Life at pH 7:      26.441  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.524 (BCF = 3.344)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+018  hours   (8.377E+016 days)
    Half-Life from Model Lake : 2.193E+019  hours   (9.138E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       3.42e-010       0.236        1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.55e+003 hr




                    

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