ChemSpider 2D Image | N-(4-Ethoxyphenyl)-4-(2-{[(4-nitrophenoxy)acetyl]carbamothioyl}hydrazino)-4-oxobutanamide | C21H23N5O7S

N-(4-Ethoxyphenyl)-4-(2-{[(4-nitrophenoxy)acetyl]carbamothioyl}hydrazino)-4-oxobutanamide

  • Molecular FormulaC21H23N5O7S
  • Average mass489.502 Da
  • Monoisotopic mass489.131805 Da
  • ChemSpider ID3704753

More details:

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

Butanoic acid, 4-[(4-ethoxyphenyl)amino]-4-oxo-, 2-[[[2-(4-nitrophenoxy)acetyl]amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(4-Ethoxyphenyl)-4-(2-{[(4-nitrophenoxy)acetyl]carbamothioyl}hydrazino)-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-4-(2-{[(4-nitrophenoxy)acetyl]carbamothioyl}hydrazino)-4-oxobutanamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-4-(2-{[2-(4-nitrophénoxy)acétyl]carbamothioyl}hydrazino)-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(4-ethoxyphenyl)-4-[2-({[(4-nitrophenoxy)acetyl]amino}carbonothioyl)hydrazino]-4-oxobutanamide
N-(4-ETHOXYPHENYL)-N`-({[2-(4-NITROPHENOXY)ACETAMIDO]METHANETHIOYL}AMINO)BUTANEDIAMIDE
N-(4-ETHOXYPHENYL)-N`-({[2-(4-NITROPHENOXY)ACETAMIDO]METHANETHIOYL}AMINO)SUCCINAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 125.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.00
ACD/KOC (pH 5.5): 191.47
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 48.05
Polar Surface Area: 196 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 351.5±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  804.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-020  (Modified Grain method)
    Subcooled liquid VP: 2.45E-016 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):  10.63
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.918 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -21.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8936
   Biowin2 (Non-Linear Model)     :   0.9686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7232  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3972
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8968
 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):  3.27E-014 Pa (2.45E-016 mm Hg)
  Log Koa (Koawin est  ): 23.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E+007 
       Octanol/air (Koa) model:  2.98E+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 = 103.8471 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 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    :  7116
      Log Koc:  3.852 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.658 (BCF = 4.546)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+020  hours   (4.653E+018 days)
    Half-Life from Model Lake : 1.218E+021  hours   (5.076E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       7.4e-007        2.47         1000       
   Water     30.2            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 2.46e+003 hr

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