ChemSpider 2D Image | 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide | C12H13ClN2OS

3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide

  • Molecular FormulaC12H13ClN2OS
  • Average mass268.762 Da
  • Monoisotopic mass268.043701 Da
  • ChemSpider ID1362903

More details:

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

3-Chlor-N-(3-cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamid [German] [ACD/IUPAC Name]
3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)propanamide
3-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide [ACD/IUPAC Name]
3-Chloro-N-(3-cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)propanamide [French] [ACD/IUPAC Name]
58125-41-0 [RN]
Propanamide, 3-chloro-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)- [ACD/Index Name]
[58125-41-0] [RN]
1747-60-0 [RN]
3-chloro-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))propanamide
3-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-2-benzo[b]thienyl)propionamide
More...

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

AK-968/12264237 [DBID]
ZINC02027842 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H32492
      26-36/37 Alfa Aesar H32492
      H302-H315-H319-H335 Alfa Aesar H32492
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H32492
      Warning Alfa Aesar H32492
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H32492

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.93
ACD/KOC (pH 5.5): 864.44
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.93
ACD/KOC (pH 7.4): 864.44
Polar Surface Area: 81 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 201.5±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-008  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  67.4
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0795
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2184  (months      )
   Biowin4 (Primary Survey Model) :   3.4296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2113
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1763
 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):  0.000121 Pa (9.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7601 E-12 cm3/molecule-sec
      Half-Life =     1.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  423.7
      Log Koc:  2.627 

 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 = 1.256 (BCF = 18.03)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.428E+007  hours   (3.928E+006 days)
    Half-Life from Model Lake : 1.028E+009  hours   (4.285E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000128        38           1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement