ChemSpider 2D Image | 2-Amino-N-(4-chlorophenyl)-3-thiophenecarboxamide | C11H9ClN2OS

2-Amino-N-(4-chlorophenyl)-3-thiophenecarboxamide

  • Molecular FormulaC11H9ClN2OS
  • Average mass252.720 Da
  • Monoisotopic mass252.012405 Da
  • ChemSpider ID2523513

More details:

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

2-Amino-N-(4-chlorophenyl)-3-thiophenecarboxamide [ACD/IUPAC Name]
2-Amino-N-(4-chlorophényl)-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-Amino-N-(4-chlorophenyl)thiophene-3-carboxamide
2-Amino-N-(4-chlorphenyl)-3-thiophencarboxamid [German] [ACD/IUPAC Name]
3-Thiophenecarboxamide, 2-amino-N-(4-chlorophenyl)- [ACD/Index Name]
590351-14-7 [RN]
69438-16-0 [RN]
(2-amino(3-thienyl))-N-(4-chlorophenyl)carboxamide
2-Amino-thiophene-3-carboxylic acid (4-chloro-phenyl)-amide
VS-05762

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

MFCD03945480 [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: 343.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.5±26.5 °C
    Index of Refraction: 1.726
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.10
    ACD/KOC (pH 5.5): 751.30
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.10
    ACD/KOC (pH 7.4): 751.29
    Polar Surface Area: 83 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 172.0±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.36E-007 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):  152.5
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.211 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 :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4212
   Biowin2 (Non-Linear Model)     :   0.1405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2449  (months      )
   Biowin4 (Primary Survey Model) :   3.4148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0153
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9845
 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):  8.48E-005 Pa (6.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8582 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.1
      Log Koc:  2.722 

 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 = 1.262 (BCF = 18.27)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.349E+009  hours   (2.229E+008 days)
    Half-Life from Model Lake : 5.835E+010  hours   (2.431E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       2.71e-006       14.4         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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