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Search term: MF = 'C_{15}H_{10}Cl_{2}N_{2}OS'
ChemSpider 2D Image | 2,4-Dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide | C15H10Cl2N2OS

2,4-Dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide

  • Molecular FormulaC15H10Cl2N2OS
  • Average mass337.224 Da
  • Monoisotopic mass335.989075 Da
  • ChemSpider ID806716

More details:

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

2,4-Dichlor-N-(3-cyan-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)- [ACD/Index Name]
2,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)benzamide
2,4-Dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-benzamide

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

BAS 06848327 [DBID]
ZINC00514023 [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: 451.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.6±28.7 °C
Index of Refraction: 1.679
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1933.49
ACD/KOC (pH 5.5): 7833.57
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1932.74
ACD/KOC (pH 7.4): 7830.56
Polar Surface Area: 81 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 70.4±5.0 dyne/cm
Molar Volume: 222.6±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-010  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  0.5762
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.329E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7935
   Biowin2 (Non-Linear Model)     :   0.8897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8271  (months      )
   Biowin4 (Primary Survey Model) :   3.1008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0751
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1844
 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):  5.25E-006 Pa (3.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2544 E-12 cm3/molecule-sec
      Half-Life =     3.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1645
      Log Koc:  3.216 

 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 = 2.760 (BCF = 575.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.015E+008  hours   (2.506E+007 days)
    Half-Life from Model Lake : 6.562E+009  hours   (2.734E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000254        78.9         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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