Found 3165 results

Search term: MF = 'C_{17}H_{17}ClN_{2}O_{3}S'
ChemSpider 2D Image | Ethyl 2-{[(3-chlorophenyl)carbamoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C17H17ClN2O3S

Ethyl 2-{[(3-chlorophenyl)carbamoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC17H17ClN2O3S
  • Average mass364.846 Da
  • Monoisotopic mass364.064850 Da
  • ChemSpider ID1031789

More details:

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

2-{[(3-Chlorophényl)carbamoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[[[(3-chlorophenyl)amino]carbonyl]amino]-5,6-dihydro-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(3-chlorophenyl)carbamoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(3-chlorphenyl)carbamoyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
106666-63-1 [RN]
2-[3-(3-Chloro-phenyl)-ureido]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester
BZEDYGNXPWJPBZ-UHFFFAOYSA-N
ethyl 2-({[(3-chlorophenyl)amino]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-(3-(3-chlorophenyl)ureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-{[(3-chloroanilino)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
More...

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

AN-329/41539314 [DBID]
ZINC01003716 [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: 451.4±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: 226.8±28.7 °C
    Index of Refraction: 1.686
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.95
    ACD/LogD (pH 5.5): 5.85
    ACD/BCF (pH 5.5): 16553.79
    ACD/KOC (pH 5.5): 36431.23
    ACD/LogD (pH 7.4): 5.85
    ACD/BCF (pH 7.4): 16551.35
    ACD/KOC (pH 7.4): 36425.87
    Polar Surface Area: 96 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 254.8±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.1711
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029355 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.864E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.7400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1768  (months      )
   Biowin4 (Primary Survey Model) :   3.2479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0323
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1932
 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):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 16.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  3.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.0365 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5922
      Log Koc:  3.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.329 (BCF = 2134)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.096E+009  hours   (1.707E+008 days)
    Half-Life from Model Lake : 4.469E+010  hours   (1.862E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       5.7e-005        1.26         1000       
   Water     5.21            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement