ChemSpider 2D Image | 241Z264JMN | C14H18N4OS

241Z264JMN

  • Molecular FormulaC14H18N4OS
  • Average mass290.384 Da
  • Monoisotopic mass290.120117 Da
  • ChemSpider ID4576512

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N,N-Diethyl-2-(1-methyl-2-oxo-1,2-dihydro-3H-indol-3-yliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-N,N-Diethyl-2-(1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-N,N-Diéthyl-2-(1-méthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
241Z264JMN
6452-15-9 [RN]
Hydrazinecarbothioamide, 2-(1,2-dihydro-1-methyl-2-oxo-3H-indol-3-ylidene)-N,N-diethyl-, (2Z)- [ACD/Index Name]
N-Methylisatin β-4',4'-diethylthiosemicarbazone
1-Methylisatin-β-4':4'-diethylthiosemicarbazone
M-Ibdet
UNII:241Z264JMN

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

AIDS088689 [DBID]
AIDS-088689 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.8±24.0 °C
Index of Refraction: 1.629
Molar Refractivity: 83.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.64
ACD/KOC (pH 5.5): 314.30
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.41
ACD/KOC (pH 7.4): 310.95
Polar Surface Area: 80 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 235.4±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 7.24E-007 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):  77.77
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.370E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -8.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0296
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8396  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2344
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8681
 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):  9.65E-005 Pa (7.24E-007 mm Hg)
  Log Koa (Koawin est  ): 11.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  0.0581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.529 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  0.823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.1602 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  462
      Log Koc:  2.665 

 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 = 1.332 (BCF = 21.5)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.212E+007  hours   (9.218E+005 days)
    Half-Life from Model Lake : 2.413E+008  hours   (1.006E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000907        1.58         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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