ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl N'-{(E)-[4-(dimethylamino)phenyl]methylene}carbamohydrazonothioate | C21H23N5O3S

1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl N'-{(E)-[4-(dimethylamino)phenyl]methylene}carbamohydrazonothioate

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID7859519

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl N'-{(E)-[4-(dimethylamino)phenyl]methylene}carbamohydrazonothioate [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl-N'-{(E)-[4-(dimethylamino)phenyl]methylen}carbamohydrazonothioat [German] [ACD/IUPAC Name]
Carbamohydrazonothioic acid, N'-[(1E)-[4-(dimethylamino)phenyl]methylene]-, 1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl ester [ACD/Index Name]
hydrazinecarboximidothioic acid, 2-[[4-(dimethylamino)phenyl]methylene]-, 1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl ester, (2E)-
N-[(E)-{[4-(dimethylamino)phenyl]methylidene}amino]-1-{[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}methanimidamide
N'-{(E)-[4-(Diméthylamino)phényl]méthylène}carbamohydrazonothioate de 1-(4-méthoxyphényl)-2,5-dioxo-3-pyrrolidinyle [French] [ACD/IUPAC Name]
(E)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl 2-(4-(dimethylamino)benzylidene)hydrazinecarbimidothioate
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidothioate
1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl 2-[4-(dimethylamino)benzylidene]hydrazinecarbimidothioate
1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl (2E)-2-[4-(dimethylamino)benzylidene]hydrazinecarbimidothioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33063063 [DBID]
BAS 00105084 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 712.7±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.2±3.0 kJ/mol
    Flash Point: 384.8±35.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 118.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 31.51
    ACD/KOC (pH 5.5): 352.80
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.58
    ACD/KOC (pH 7.4): 599.98
    Polar Surface Area: 126 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 325.6±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-015  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  53.93
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.364E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -16.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4716
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9459  (months      )
   Biowin4 (Primary Survey Model) :   3.0230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3540
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1104
 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):  7.68E-010 Pa (5.76E-012 mm Hg)
  Log Koa (Koawin est  ): 18.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+003 
       Octanol/air (Koa) model:  5.11E+005 
   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 = 258.0748 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.841 Min
   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    :  7.188E+004
      Log Koc:  4.857 

 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 = 0.738 (BCF = 5.476)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+015  hours   (5.771E+013 days)
    Half-Life from Model Lake : 1.511E+016  hours   (6.295E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.06e-006       0.995        1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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