ChemSpider 2D Image | Ethyl 3-({4-[(4-carbamimidoylphenyl)amino]-4-oxobutanoyl}amino)-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate | C23H25N5O8

Ethyl 3-({4-[(4-carbamimidoylphenyl)amino]-4-oxobutanoyl}amino)-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate

  • Molecular FormulaC23H25N5O8
  • Average mass499.473 Da
  • Monoisotopic mass499.170319 Da
  • ChemSpider ID8204463

More details:

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

1,3-Benzodioxole-5-propanoic acid, β-[[4-[[4-[(Z)-aminoiminomethyl]phenyl]amino]-1,4-dioxobutyl]amino]-6-nitro-, ethyl ester [ACD/Index Name]
3-({4-[(4-Carbamimidoylphényl)amino]-4-oxobutanoyl}amino)-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-({4-[(4-carbamimidoylphenyl)amino]-4-oxobutanoyl}amino)-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate [ACD/IUPAC Name]
Ethyl-3-({4-[(4-carbamimidoylphenyl)amino]-4-oxobutanoyl}amino)-3-(6-nitro-1,3-benzodioxol-5-yl)propanoat [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 123.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.55
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 199 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 335.6±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  766.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-019  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  54.68
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.519E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -24.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0630
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8413  (months      )
   Biowin4 (Primary Survey Model) :   3.8128  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2834
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6210
 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):  3.68E-013 Pa (2.76E-015 mm Hg)
  Log Koa (Koawin est  ): 24.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E+006 
       Octanol/air (Koa) model:  1.9E+012 
   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 =  66.3640 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.934 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    :  7574
      Log Koc:  3.879 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.714E+022  hours   (2.381E+021 days)
    Half-Life from Model Lake : 6.233E+023  hours   (2.597E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.33e-010       3.87         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement