ChemSpider 2D Image | Ethyl 4-{[3-({2-amino-6-[(ethoxycarbonyl)amino]-3-nitro-4-pyridinyl}amino)-2-(hydroxyimino)propyl]amino}benzoate | C20H25N7O7

Ethyl 4-{[3-({2-amino-6-[(ethoxycarbonyl)amino]-3-nitro-4-pyridinyl}amino)-2-(hydroxyimino)propyl]amino}benzoate

  • Molecular FormulaC20H25N7O7
  • Average mass475.455 Da
  • Monoisotopic mass475.181549 Da
  • ChemSpider ID240136

More details:

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

4-{[3-({2-Amino-6-[(éthoxycarbonyl)amino]-3-nitro-4-pyridinyl}amino)-2-(hydroxyimino)propyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[3-[[2-amino-6-[(ethoxycarbonyl)amino]-3-nitro-4-pyridinyl]amino]-2-(hydroxyimino)propyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[3-({2-amino-6-[(ethoxycarbonyl)amino]-3-nitro-4-pyridinyl}amino)-2-(hydroxyimino)propyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[3-({2-amino-6-[(ethoxycarbonyl)amino]-3-nitro-4-pyridinyl}amino)-2-(hydroxyimino)propyl]amino}benzoat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 733.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 397.4±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 117.4±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.08
ACD/KOC (pH 5.5): 1868.50
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.02
ACD/KOC (pH 7.4): 1868.08
Polar Surface Area: 206 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 325.9±7.0 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-018  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  0.5028
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086356 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -25.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3860
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4533  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8567
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0691
 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):  7.31E-013 Pa (5.48E-015 mm Hg)
  Log Koa (Koawin est  ): 29.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+006 
       Octanol/air (Koa) model:  4.51E+016 
   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 = 227.6802 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.948E+005
      Log Koc:  5.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.904E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.563  years  
  Kb Half-Life at pH 7:      75.629  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.285 (BCF = 192.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+024  hours   (5.267E+022 days)
    Half-Life from Model Lake : 1.379E+025  hours   (5.745E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       5.6e-013        1.13         1000       
   Water     4.18            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.3             3.89e+004    0          
     Persistence Time: 8.01e+003 hr

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