ChemSpider 2D Image | MFCD00462432 | C7H5N3O2S

MFCD00462432

  • Molecular FormulaC7H5N3O2S
  • Average mass195.199 Da
  • Monoisotopic mass195.010239 Da
  • ChemSpider ID594257

More details:

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

2-Furancarboxamide, N-1,3,4-thiadiazol-2-yl- [ACD/Index Name]
Furan-2-carboxylic acid [1,3,4]thiadiazol-2-ylamide
MFCD00462432
N-(1,3,4-Thiadiazol-2-yl)-2-furamid [German] [ACD/IUPAC Name]
N-(1,3,4-Thiadiazol-2-yl)-2-furamide [ACD/IUPAC Name]
N-(1,3,4-Thiadiazol-2-yl)-2-furamide [French] [ACD/IUPAC Name]
294653-39-7 [RN]
2-furyl-N-(1,3,4-thiadiazol-2-yl)carboxamide
AC1LE8PW
AC1Q5LRP
More...

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

AH-034/11364277 [DBID]
BAS 00557455 [DBID]
ZINC00047687 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.674
    Molar Refractivity: 47.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 38.04
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.06
    ACD/KOC (pH 7.4): 35.66
    Polar Surface Area: 96 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 73.8±3.0 dyne/cm
    Molar Volume: 127.0±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-007  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  2397
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.882E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -10.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8648
   Biowin2 (Non-Linear Model)     :   0.9492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2909
   Biowin6 (MITI Non-Linear Model):   0.1489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 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):  0.00103 Pa (7.74E-006 mm Hg)
  Log Koa (Koawin est  ): 10.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.0159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.095 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.56 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3770 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.57
      Log Koc:  1.063 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+009  hours   (9.655E+007 days)
    Half-Life from Model Lake : 2.528E+010  hours   (1.053E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.56e-006       6.2          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

    Click to predict properties on the Chemicalize site


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