ChemSpider 2D Image | 4-[(1Z)-N-Carbamothioyloctanehydrazonoyl]-N-ethyl-N,N-dimethylanilinium | C19H33N4S

4-[(1Z)-N-Carbamothioyloctanehydrazonoyl]-N-ethyl-N,N-dimethylanilinium

  • Molecular FormulaC19H33N4S
  • Average mass349.557 Da
  • Monoisotopic mass349.242035 Da
  • ChemSpider ID7852443

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

4-[(1Z)-N-Carbamothioyloctanehydrazonoyl]-N-ethyl-N,N-dimethylanilinium [ACD/IUPAC Name]
4-[(1Z)-N-Carbamothioyloctanehydrazonoyl]-N-ethyl-N,N-dimethylanilinium [German] [ACD/IUPAC Name]
4-[(1Z)-N-Carbamothioyloctanehydrazonoyl]-N-éthyl-N,N-diméthylanilinium [French] [ACD/IUPAC Name]
Benzenaminium, 4-[(1Z)-1-[2-(aminothioxomethyl)hydrazinylidene]octyl]-N-ethyl-N,N-dimethyl- [ACD/Index Name]
26672-76-4 [RN]
Benzenaminium, 4-(1-((aminothioxomethyl)hydrazono)octyl)-N-ethyl-N,N-dimethyl-
M&B 15,944
M&B 15944
M&B-15,944
M&B-15944

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.06
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.20
Polar Surface Area: 83 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 5.99E-011 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):  22.04
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.276E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -14.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8997
   Biowin2 (Non-Linear Model)     :   0.9296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8179  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1700
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0053
 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):  7.99E-009 Pa (5.99E-011 mm Hg)
  Log Koa (Koawin est  ): 17.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  376 
       Octanol/air (Koa) model:  6.95E+004 
   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 = 104.6828 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 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    :  2.731E+004
      Log Koc:  4.436 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+013  hours   (7.127E+011 days)
    Half-Life from Model Lake : 1.866E+014  hours   (7.774E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       1.32e-005       2.45         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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