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ChemSpider 2D Image | (2-Amino-4,5-dimethyl-3-thienyl)(4-chlorophenyl)methanone | C13H12ClNOS

(2-Amino-4,5-dimethyl-3-thienyl)(4-chlorophenyl)methanone

  • Molecular FormulaC13H12ClNOS
  • Average mass265.759 Da
  • Monoisotopic mass265.032806 Da
  • ChemSpider ID628188

More details:

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

(2-Amino-4,5-dimethyl-3-thienyl)(4-chlorophenyl)methanone [ACD/IUPAC Name]
(2-Amino-4,5-diméthyl-3-thiényl)(4-chlorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-4,5-dimethyl-3-thienyl)(4-chlorphenyl)methanon [German] [ACD/IUPAC Name]
(2-amino-4,5-dimethylthiophen-3-yl)(4-chlorophenyl)methanone
50508-66-2 [RN]
Methanone, (2-amino-4,5-dimethyl-3-thienyl)(4-chlorophenyl)- [ACD/Index Name]
(2-amino-4,5-dimethylthiophen-3-yl)-(4-chlorophenyl)methanone
(2-Amino-4,5-dimethyl-thiophen-3-yl)-(4-chloro-phenyl)-methanone
[50508-66-2] [RN]
2-amino-3-(4-chlorobenzoyl)-4,5-dimethylthiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_006774 [DBID]
ZINC00120344 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 435.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.1±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 640.66
    ACD/KOC (pH 5.5): 3552.92
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 640.66
    ACD/KOC (pH 7.4): 3552.92
    Polar Surface Area: 71 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 203.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  11.21
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -7.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3210
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0981  (months      )
   Biowin4 (Primary Survey Model) :   3.0313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0035
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3612
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 11.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  714.6
      Log Koc:  2.854 

 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 = 1.378 (BCF = 23.87)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.832E+006  hours   (1.18E+005 days)
    Half-Life from Model Lake :  3.09E+007  hours   (1.287E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00166         1.28         1000       
   Water     8.99            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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