ChemSpider 2D Image | N-(Chloroacetyl)-2-thiophenecarboxamide | C7H6ClNO2S

N-(Chloroacetyl)-2-thiophenecarboxamide

  • Molecular FormulaC7H6ClNO2S
  • Average mass203.646 Da
  • Monoisotopic mass202.980774 Da
  • ChemSpider ID1887910

More details:

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

2-Thiophenecarboxamide, N-(2-chloroacetyl)- [ACD/Index Name]
N-(2-Chloroacétyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(2-chloroacetyl)thiophene-2-carboxamide
N-(Chloracetyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(Chloroacetyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
851176-02-8 [RN]
MFCD06373479 [MDL number]

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

ZINC03416034 [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: 362.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.9±26.8 °C
Index of Refraction: 1.576
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.69
ACD/KOC (pH 5.5): 105.15
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.63
ACD/KOC (pH 7.4): 103.79
Polar Surface Area: 74 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 144.3±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-009  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  5003
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3277.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiophenes
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.815E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -7.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5392
   Biowin2 (Non-Linear Model)     :   0.1498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1815
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5611
 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):  6.33E-005 Pa (4.75E-007 mm Hg)
  Log Koa (Koawin est  ): 8.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  3.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.00264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4537 E-12 cm3/molecule-sec
      Half-Life =     0.740 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.97
      Log Koc:  1.662 

 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 = 0.132 (BCF = 1.356)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.833E+005  hours   (1.597E+004 days)
    Half-Life from Model Lake : 4.181E+006  hours   (1.742E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0816          17.8         1000       
   Water     40.2            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement