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ChemSpider 2D Image | N-(3-Cyano-4,5-dimethyl-2-thienyl)acetamide | C9H10N2OS

N-(3-Cyano-4,5-dimethyl-2-thienyl)acetamide

  • Molecular FormulaC9H10N2OS
  • Average mass194.253 Da
  • Monoisotopic mass194.051376 Da
  • ChemSpider ID470086

More details:

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

117377-79-4 [RN]
Acetamide, N-(3-cyano-4,5-dimethyl-2-thienyl)- [ACD/Index Name]
N-(3-Cyan-4,5-dimethyl-2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5-dimethyl-2-thienyl)acetamide [ACD/IUPAC Name]
N-(3-Cyano-4,5-diméthyl-2-thiényl)acétamide [French] [ACD/IUPAC Name]
N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
acetamide, N-(3-cyano-4,5-dimethyl-2-thienyl)
MFCD00714937 [MDL number]
N-(3-cyano-4,5-dimethylthien-2-yl)acetamide
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-acetamide

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

A1035/0048474 [DBID]
EU-0034186 [DBID]
TimTec1_004960 [DBID]
ZINC00039845 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 401.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.7±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 51.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.29
ACD/KOC (pH 5.5): 171.56
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.29
ACD/KOC (pH 7.4): 171.56
Polar Surface Area: 81 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 159.7±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  399.6
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  702.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.844E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -8.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2816
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4159
   Biowin6 (MITI Non-Linear Model):   0.2094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5549
 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):  0.00308 Pa (2.31E-005 mm Hg)
  Log Koa (Koawin est  ): 10.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000974 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.034 
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.61 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6660 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.2
      Log Koc:  1.534 

 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 = 0.926 (BCF = 8.437)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+007  hours   (8.608E+005 days)
    Half-Life from Model Lake : 2.254E+008  hours   (9.39E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.00038         7.4          1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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