ChemSpider 2D Image | MFCD01062684 | C18H15N3O2S

MFCD01062684

  • Molecular FormulaC18H15N3O2S
  • Average mass337.396 Da
  • Monoisotopic mass337.088501 Da
  • ChemSpider ID547732

More details:

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

1H-Thieno[2,3-c]pyrazole-5-carboxamide, N-(2-furanylmethyl)-3-methyl-1-phenyl- [ACD/Index Name]
306958-62-3 [RN]
MFCD01062684
N-(2-FURYLMETHYL)-3-METHYL-1-PHENYL-1H-THIENO(2,3-C)PYRAZOLE-5-CARBOXAMIDE
N-(2-Furylmethyl)-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-3-méthyl-1-phényl-1H-thiéno[2,3-c]pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
N-[(furan-2-yl)methyl]-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (furan-2-ylmethyl)-amide
N-(2-furylmethyl)(3-methyl-1-phenylthiopheno[4,5-d]pyrazol-5-yl)carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01556188 [DBID]
ZINC00198425 [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: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.6±30.1 °C
Index of Refraction: 1.702
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 535.88
ACD/KOC (pH 5.5): 3126.26
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 536.07
ACD/KOC (pH 7.4): 3127.35
Polar Surface Area: 88 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 245.9±7.0 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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.9E-009 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):  5.583
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.508E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -14.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9798
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1053
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7516
 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):  2.53E-007 Pa (1.9E-009 mm Hg)
  Log Koa (Koawin est  ): 18.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  4.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2514 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.682E+004
      Log Koc:  4.566 

 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 = 2.114 (BCF = 130)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+013  hours   (7.848E+011 days)
    Half-Life from Model Lake : 2.055E+014  hours   (8.561E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       3.04e-007       2.12         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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