ChemSpider 2D Image | 4-{(2E)-2-[4-(Diethylamino)benzylidene]hydrazino}-N-(2-iodophenyl)-4-oxobutanamide | C21H25IN4O2

4-{(2E)-2-[4-(Diethylamino)benzylidene]hydrazino}-N-(2-iodophenyl)-4-oxobutanamide

  • Molecular FormulaC21H25IN4O2
  • Average mass492.353 Da
  • Monoisotopic mass492.102203 Da
  • ChemSpider ID7879638

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(2E)-2-[4-(Diethylamino)benzyliden]hydrazino}-N-(2-iodphenyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
4-{(2E)-2-[4-(Diethylamino)benzylidene]hydrazino}-N-(2-iodophenyl)-4-oxobutanamide [ACD/IUPAC Name]
4-{(2E)-2-[4-(Diéthylamino)benzylidène]hydrazino}-N-(2-iodophényl)-4-oxobutanamide [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2-iodophenyl)amino]-4-oxo-, 2-[(1E)-[4-(diethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
3-(4-Diethylamino-benzylidene-hydrazinocarbonyl)-N-(2-iodo-phenyl)-propionamide
3-{N`-[(1E)-[4-(DIETHYLAMINO)PHENYL]METHYLIDENE]HYDRAZINECARBONYL}-N-(2-IODOPHENYL)PROPANAMIDE
4-{(2E)-2-[4-(diethylamino)benzylidene]hydrazinyl}-N-(2-iodophenyl)-4-oxobutanamide
664983-69-1 [RN]
N'-[(E)-[4-(diethylamino)phenyl]methylideneamino]-N-(2-iodophenyl)butanediamide
N-[[4-(DIETHYLAMINO)PHENYL]METHYLIDENEAMINO]-N'-(2-IODOPHENYL)BUTANEDIAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40605410 [DBID]

    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: 1.612
    Molar Refractivity: 121.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 527.38
    ACD/KOC (pH 5.5): 2861.26
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 689.32
    ACD/KOC (pH 7.4): 3739.89
    Polar Surface Area: 74 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 348.8±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-015  (Modified Grain method)
    Subcooled liquid VP: 4.98E-012 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):  0.995
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.916E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -12.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2406
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7572  (months      )
   Biowin4 (Primary Survey Model) :   2.9277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8404
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5922
 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):  6.64E-010 Pa (4.98E-012 mm Hg)
  Log Koa (Koawin est  ): 16.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+003 
       Octanol/air (Koa) model:  5.45E+003 
   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 = 211.0723 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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    :  1.475E+005
      Log Koc:  5.169 

 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 = 1.920 (BCF = 83.22)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.69E+011  hours   (1.954E+010 days)
    Half-Life from Model Lake : 5.116E+012  hours   (2.132E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0042          1.22         1000       
   Water     10              1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.67            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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