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ChemSpider 2D Image | N-(3-Cyano-2-thienyl)-2-thiophenecarboxamide | C10H6N2OS2

N-(3-Cyano-2-thienyl)-2-thiophenecarboxamide

  • Molecular FormulaC10H6N2OS2
  • Average mass234.297 Da
  • Monoisotopic mass233.992157 Da
  • ChemSpider ID1577978

More details:

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

2-Thiophenecarboxamide, N-(3-cyano-2-thienyl)- [ACD/Index Name]
N-(3-Cyan-2-thienyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(3-Cyano-2-thienyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(3-Cyano-2-thiényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(3-Cyano-2-thienyl)thiophene-2-carboxamide
865545-78-4 [RN]
MFCD04440540
N-(3-cyano(2-thienyl))-2-thienylcarboxamide
N-(3-cyanothiophen-2-yl)thiophene-2-carboxamide
Thiophene-2-carboxylic acid (3-cyano-thiophen-2-yl)-amide

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

IFLab1_005354 [DBID]
ZINC02642295 [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: 328.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 152.3±25.1 °C
    Index of Refraction: 1.675
    Molar Refractivity: 60.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.77
    ACD/KOC (pH 5.5): 356.16
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.76
    ACD/KOC (pH 7.4): 356.15
    Polar Surface Area: 109 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 70.5±5.0 dyne/cm
    Molar Volume: 161.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-006 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):  129.8
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.605E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1532
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2545
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2089
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 12.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5677 E-12 cm3/molecule-sec
      Half-Life =     1.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.63
      Log Koc:  1.810 

 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 = 1.177 (BCF = 15.03)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.575E+008  hours   (1.073E+007 days)
    Half-Life from Model Lake : 2.809E+009  hours   (1.171E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       5.97e-005       26.8         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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