ChemSpider 2D Image | N'-[(1Z)-1-(Adamantan-1-yl)ethylidene]-3-chloro-6-methyl-1-benzothiophene-2-carbohydrazide | C22H25ClN2OS

N'-[(1Z)-1-(Adamantan-1-yl)ethylidene]-3-chloro-6-methyl-1-benzothiophene-2-carbohydrazide

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID12527500
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzo[b]thiophene-2-carboxylic acid, 3-chloro-6-methyl-, 2-[(1Z)-1-tricyclo[3.3.1.13,7]dec-1-ylethylidene]hydrazide [ACD/Index Name]
N'-[(1Z)-1-(Adamantan-1-yl)ethyliden]-3-chlor-6-methyl-1-benzothiophen-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(1Z)-1-(Adamantan-1-yl)ethylidene]-3-chloro-6-methyl-1-benzothiophene-2-carbohydrazide [ACD/IUPAC Name]
N'-[(1Z)-1-(Adamantan-1-yl)éthylidène]-3-chloro-6-méthyl-1-benzothiophène-2-carbohydrazide [French] [ACD/IUPAC Name]
3-Chloro-6-methyl-benzo[b]thiophene-2-carboxylic acid (1-adamantan-1-yl-ethylidene)-hydrazide
3-chloro-6-methyl-N'-[(1Z)-1-(tricyclo[3.3.1.13,7]dec-1-yl)ethylidene]-1-benzothiophene-2-carbohydrazide
543717-48-2 [RN]
N-[(Z)-1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
N-[1-(1-ADAMANTYL)ETHYLIDENEAMINO]-3-CHLORO-6-METHYL-1-BENZOTHIOPHENE-2-CARBOXAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.727
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 31842.97
ACD/KOC (pH 5.5): 58184.17
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 31846.57
ACD/KOC (pH 7.4): 58190.75
Polar Surface Area: 70 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 278.2±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.0004647
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.800E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -7.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2450
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8195  (months      )
   Biowin4 (Primary Survey Model) :   2.8819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1847
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2398
 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):  1.76E-007 Pa (1.32E-009 mm Hg)
  Log Koa (Koawin est  ): 15.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1883 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.994E+006
      Log Koc:  6.300 

 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 = 3.471 (BCF = 2956)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.359E+006  hours   (9.829E+004 days)
    Half-Life from Model Lake : 2.573E+007  hours   (1.072E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0434          6.39         1000       
   Water     1.34            1.44e+003    1000       
   Soil      33.2            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 5.02e+003 hr




                    

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