ChemSpider 2D Image | N-[2-(4-Chlorophenyl)ethyl]-N'-(1,3-thiazol-2-yl)ethanediamide | C13H12ClN3O2S

N-[2-(4-Chlorophenyl)ethyl]-N'-(1,3-thiazol-2-yl)ethanediamide

  • Molecular FormulaC13H12ClN3O2S
  • Average mass309.771 Da
  • Monoisotopic mass309.033875 Da
  • ChemSpider ID2157970

More details:

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

Ethanediamide, N1-[2-(4-chlorophenyl)ethyl]-N2-2-thiazolyl- [ACD/Index Name]
N-[2-(4-Chlorophenyl)ethyl]-N'-(1,3-thiazol-2-yl)ethanediamide [ACD/IUPAC Name]
N-[2-(4-Chlorophényl)éthyl]-N'-(1,3-thiazol-2-yl)éthanediamide [French] [ACD/IUPAC Name]
N-[2-(4-Chlorphenyl)ethyl]-N'-(1,3-thiazol-2-yl)ethandiamid [German] [ACD/IUPAC Name]
331982-53-7 [RN]
6058-54-4 [RN]
N'-[2-(4-chlorophenyl)ethyl]-N-(1,3-thiazol-2-yl)ethanediamide
N-[2-(4-CHLOROPHENYL)ETHYL]-N-(1,3-THIAZOL-2-YL)OXAMIDE
N-[2-(4-chlorophenyl)ethyl]-N'-1,3-thiazol-2-ylethanediamide
N-[2-(4-Chloro-phenyl)-ethyl]-N'-thiazol-2-yl-oxalamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00729290 [DBID]
BIM-0003988.P001 [DBID]
CBMicro_003978 [DBID]
ZINC04838383 [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: 1.652
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 8.64
ACD/KOC (pH 5.5): 108.27
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.24
Polar Surface Area: 99 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 216.8±3.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.73E-009 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):  37.85
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5259.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1247  (months      )
   Biowin4 (Primary Survey Model) :   3.5778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0930
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3703
 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):  3.64E-007 Pa (2.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24 
       Octanol/air (Koa) model:  4.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6587 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.3
      Log Koc:  2.452 

 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 = 1.512 (BCF = 32.54)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.454E+011  hours   (3.939E+010 days)
    Half-Life from Model Lake : 1.031E+013  hours   (4.297E+011 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       2.83e-006       5.88         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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