ChemSpider 2D Image | 2-[(4-Chloro-2-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide | C18H18ClN3O4S

2-[(4-Chloro-2-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

  • Molecular FormulaC18H18ClN3O4S
  • Average mass407.871 Da
  • Monoisotopic mass407.070648 Da
  • ChemSpider ID1028209

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

2-[(4-Chlor-2-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(4-Chloro-2-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-[(4-Chloro-2-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
Cycloocta[b]thiophene-3-carboxamide, 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydro- [ACD/Index Name]
2-({4-chloro-2-nitrobenzoyl}amino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
2-(4-Chloro-2-nitro-benzoylamino)-4,5,6,7,8,9-hexahydro-cycloocta[b]thiophene-3-carboxylic acid amide
2-{[(4-chloro-2-nitrophenyl)carbonyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
352687-32-2 [RN]
AC1LOIYV
AGN-PC-0K27AL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12162038 [DBID]
ZINC00997024 [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: 501.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.3±30.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2196.05
    ACD/KOC (pH 5.5): 8581.12
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2195.79
    ACD/KOC (pH 7.4): 8580.08
    Polar Surface Area: 146 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 282.6±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-015  (Modified Grain method)
    Subcooled liquid VP: 4E-012 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):  0.1137
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -13.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5955
   Biowin2 (Non-Linear Model)     :   0.3164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6635  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4373
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9259
 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):  5.33E-010 Pa (4E-012 mm Hg)
  Log Koa (Koawin est  ): 17.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E+003 
       Octanol/air (Koa) model:  1.33E+005 
   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 = 177.5352 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 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    :  4604
      Log Koc:  3.663 

 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 = 2.899 (BCF = 792.5)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.604E+011  hours   (2.335E+010 days)
    Half-Life from Model Lake : 6.113E+012  hours   (2.547E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00131         1.45         1000       
   Water     3.58            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  8.17            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

    Click to predict properties on the Chemicalize site


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