Found 326 results

Search term: MF = 'C_{15}H_{10}ClN_{3}O_{3}S'
ChemSpider 2D Image | MFCD00394996 | C15H10ClN3O3S

MFCD00394996

  • Molecular FormulaC15H10ClN3O3S
  • Average mass347.776 Da
  • Monoisotopic mass347.013153 Da
  • ChemSpider ID1551543

More details:

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

4-Chlor-N-(3-cyan-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitrobenzamide [ACD/IUPAC Name]
4-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitro-benzamide
4-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)-3-nitro- [ACD/Index Name]
MFCD00394996
(4-chloro-3-nitrophenyl)-N-(3-cyano(4,5,6-trihydrocyclopenta[1,2-d]thiophen-2-yl))carboxamide
4-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)-3-nitrobenzamide

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

A2669/0113690 [DBID]
AF-399/33695042 [DBID]
ZINC02495498 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 485.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.6±28.7 °C
Index of Refraction: 1.690
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 650.96
ACD/KOC (pH 5.5): 3593.71
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 650.45
ACD/KOC (pH 7.4): 3590.89
Polar Surface Area: 127 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 79.0±5.0 dyne/cm
Molar Volume: 223.0±5.0 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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-011  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  1.031
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -12.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6659
   Biowin2 (Non-Linear Model)     :   0.8091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8408  (months      )
   Biowin4 (Primary Survey Model) :   3.1425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3002
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9962
 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):  6.04E-007 Pa (4.53E-009 mm Hg)
  Log Koa (Koawin est  ): 16.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97 
       Octanol/air (Koa) model:  2.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5311 E-12 cm3/molecule-sec
      Half-Life =     4.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1171
      Log Koc:  3.069 

 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 = 2.123 (BCF = 132.8)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+011  hours   (4.786E+009 days)
    Half-Life from Model Lake : 1.253E+012  hours   (5.221E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       1.34e-005       101          1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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