ChemSpider 2D Image | N-(3-Isopropoxypropyl)-2-[(2E)-2-(2-{2-[(2-methylphenyl)amino]-2-oxoethoxy}benzylidene)hydrazino]-2-oxoacetamide | C24H30N4O5

N-(3-Isopropoxypropyl)-2-[(2E)-2-(2-{2-[(2-methylphenyl)amino]-2-oxoethoxy}benzylidene)hydrazino]-2-oxoacetamide

  • Molecular FormulaC24H30N4O5
  • Average mass454.519 Da
  • Monoisotopic mass454.221619 Da
  • ChemSpider ID16780559
  • Double-bond stereo - Double-bond stereo


More details:






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

1-{N'-[(E)-(2-{[(2-methylphenyl)carbamoyl]methoxy}phenyl)methylidene]hydrazinecarbonyl}-N-[3-(propan-2-yloxy)propyl]formamide
Acetic acid, 2-[[3-(1-methylethoxy)propyl]amino]-2-oxo-, 2-[(1E)-[2-[2-[(2-methylphenyl)amino]-2-oxoethoxy]phenyl]methylene]hydrazide [ACD/Index Name]
N-(3-isopropoxypropyl)-1-{N'-[(E)-(2-{[(2-methylphenyl)carbamoyl]methoxy}phenyl)methylidene]hydrazinecarbonyl}formamide
N-(3-Isopropoxypropyl)-2-[(2E)-2-(2-{2-[(2-methylphenyl)amino]-2-oxoethoxy}benzyliden)hydrazino]-2-oxoacetamid [German] [ACD/IUPAC Name]
N-(3-Isopropoxypropyl)-2-[(2E)-2-(2-{2-[(2-methylphenyl)amino]-2-oxoethoxy}benzylidene)hydrazino]-2-oxoacetamide [ACD/IUPAC Name]
N-(3-Isopropoxypropyl)-2-[(2E)-2-(2-{2-[(2-méthylphényl)amino]-2-oxoéthoxy}benzylidène)hydrazino]-2-oxoacétamide [French] [ACD/IUPAC Name]
1-{N`-[(1E)-(2-{[(2-METHYLPHENYL)CARBAMOYL]METHOXY}PHENYL)METHYLIDENE]HYDRAZINECARBONYL}-N-[3-(PROPAN-2-YLOXY)PROPYL]FORMAMIDE
2-[(2E)-2-(2-{2-[(2-methylphenyl)amino]-2-oxoethoxy}benzylidene)hydrazinyl]-2-oxo-N-[3-(propan-2-yloxy)propyl]acetamide
N-(3-ISOPROPOXYPROPYL)-1-{N`-[(1E)-(2-{[(2-METHYLPHENYL)CARBAMOYL]METHOXY}PHENYL)METHYLIDENE]HYDRAZINECARBONYL}FORMAMIDE
N-(3-isopropoxypropyl)-2-oxo-2-(2-{2-[2-oxo-2-(2-toluidino)ethoxy]benzylidene}hydrazino)acetamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.567
Molar Refractivity: 125.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.78
ACD/KOC (pH 5.5): 486.05
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.61
ACD/KOC (pH 7.4): 483.97
Polar Surface Area: 118 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 382.6±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-017  (Modified Grain method)
    Subcooled liquid VP: 2.23E-014 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):  27.01
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -18.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7907
   Biowin2 (Non-Linear Model)     :   0.7913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9447  (months      )
   Biowin4 (Primary Survey Model) :   3.6017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0551
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7021
 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):  2.97E-012 Pa (2.23E-014 mm Hg)
  Log Koa (Koawin est  ): 20.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+006 
       Octanol/air (Koa) model:  5.79E+007 
   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 =  86.3547 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.486 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    :  1092
      Log Koc:  3.038 

 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 = 0.845 (BCF = 6.991)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+017  hours   (4.907E+015 days)
    Half-Life from Model Lake : 1.285E+018  hours   (5.353E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       7.88e-006       2.97         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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