Found 326 results

Search term: MF = 'C_{15}H_{10}ClN_{3}O_{3}S'
ChemSpider 2D Image | 3-Chloro-6-nitro-N-(3-pyridinylmethyl)-1-benzothiophene-2-carboxamide | C15H10ClN3O3S

3-Chloro-6-nitro-N-(3-pyridinylmethyl)-1-benzothiophene-2-carboxamide

  • Molecular FormulaC15H10ClN3O3S
  • Average mass347.776 Da
  • Monoisotopic mass347.013153 Da
  • ChemSpider ID646715

More details:

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

3-Chlor-6-nitro-N-(3-pyridinylmethyl)-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-6-nitro-N-(3-pyridinylmethyl)-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-6-nitro-N-(3-pyridinylméthyl)-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxamide, 3-chloro-6-nitro-N-(3-pyridinylmethyl)- [ACD/Index Name]
(3-chloro-6-nitrobenzo[b]thiophen-2-yl)-N-(3-pyridylmethyl)carboxamide
3-Chloro-6-nitro-benzo[b]thiophene-2-carboxylic acid (pyridin-3-ylmethyl)-amide
3-chloro-6-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
3-CHLORO-6-NITRO-N-[(PYRIDIN-3-YL)METHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE
MFCD00611028

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

ZINC00176145 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 617.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.3±31.5 °C
Index of Refraction: 1.708
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 224.19
ACD/KOC (pH 5.5): 1605.13
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.23
ACD/KOC (pH 7.4): 1863.20
Polar Surface Area: 116 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 231.1±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  99.61
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.562E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -14.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1501
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7861  (months      )
   Biowin4 (Primary Survey Model) :   3.2589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4090
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3824
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 17.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  1.14E+005 
   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 =  11.1295 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.533 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    :  3.528E+004
      Log Koc:  4.548 

 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 = 1.750 (BCF = 56.22)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+013  hours   (5.708E+011 days)
    Half-Life from Model Lake : 1.495E+014  hours   (6.227E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       3.05e-007       23.1         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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