ChemSpider 2D Image | N'-(2-Chlorobenzoyl)-2-thiophenecarbohydrazide | C12H9ClN2O2S

N'-(2-Chlorobenzoyl)-2-thiophenecarbohydrazide

  • Molecular FormulaC12H9ClN2O2S
  • Average mass280.730 Da
  • Monoisotopic mass280.007324 Da
  • ChemSpider ID708234

More details:

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

2-Thiophenecarboxylic acid, 2-(2-chlorobenzoyl)hydrazide [ACD/Index Name]
N'-(2-Chlorbenzoyl)-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
N'-(2-Chlorobenzoyl)-2-thiophenecarbohydrazide [ACD/IUPAC Name]
N'-(2-Chlorobenzoyl)-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(2-chlorophenyl)-oxomethyl]-2-thiophenecarbohydrazide
2-Chloro-benzoic acid N'-(thiophene-2-carbonyl)-hydrazide
2-CHLORO-N`-(THIOPHENE-2-CARBONYL)BENZOHYDRAZIDE
MFCD01007912
N'-(2-chlorobenzoyl)thiophene-2-carbohydrazide
N'-[(2-chlorophenyl)carbonyl]thiophene-2-carbohydrazide

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

BAS 00678327 [DBID]
MLS000556737 [DBID]
SMR000175822 [DBID]
ZINC00320223 [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: 540.1±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.5±29.0 °C
    Index of Refraction: 1.638
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.53
    ACD/KOC (pH 5.5): 187.73
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.50
    ACD/KOC (pH 7.4): 187.09
    Polar Surface Area: 86 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 199.4±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-008 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):  345.1
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4432.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.381E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -9.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4315
   Biowin2 (Non-Linear Model)     :   0.0477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4323
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 11.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  0.141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9378 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691.2
      Log Koc:  2.840 

 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 = 0.799 (BCF = 6.297)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.588E+008  hours   (1.078E+007 days)
    Half-Life from Model Lake : 2.824E+009  hours   (1.177E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.00322         12.3         1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement