ChemSpider 2D Image | N'-[(E)-(3-Chlorophenyl)methylene]-2-(4-thiomorpholinyl)acetohydrazide | C13H16ClN3OS

N'-[(E)-(3-Chlorophenyl)methylene]-2-(4-thiomorpholinyl)acetohydrazide

  • Molecular FormulaC13H16ClN3OS
  • Average mass297.804 Da
  • Monoisotopic mass297.070251 Da
  • ChemSpider ID7859679

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Thiomorpholineacetic acid, 2-[(1E)-(3-chlorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3-Chlorophenyl)methylene]-2-(4-thiomorpholinyl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Chlorophényl)méthylène]-2-(4-thiomorpholinyl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(3-Chlorphenyl)methylen]-2-(4-thiomorpholinyl)acetohydrazid [German] [ACD/IUPAC Name]
Acethydrazide, 2-(perhydro-1,4-thiazin-4-yl)-N2-(3-chlorobenzylideno)-
N'-[(E)-(3-Chlorophenyl)methylidene]-2-(4-thiomorpholinyl)acetohydrazide
N`-[(1E)-(3-CHLOROPHENYL)METHYLIDENE]-2-(THIOMORPHOLIN-4-YL)ACETOHYDRAZIDE
Thiomorpholin-4-yl-acetic acid (3-chloro-benzylidene)-hydrazide

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

BAS 00639301 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 80.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 28.73
ACD/KOC (pH 5.5): 343.76
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.52
ACD/KOC (pH 7.4): 508.88
Polar Surface Area: 70 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 226.2±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-009  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  547.2
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.242E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2181
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0797  (months      )
   Biowin4 (Primary Survey Model) :   2.9647  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1010
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4437
 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):  5.36E-005 Pa (4.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.056 
       Octanol/air (Koa) model:  2.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1985 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.245E+004
      Log Koc:  4.351 

 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 = 0.530 (BCF = 3.385)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.102E+009  hours   (3.793E+008 days)
    Half-Life from Model Lake :  9.93E+010  hours   (4.137E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       3.71e-006       2.07         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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