ChemSpider 2D Image | N-[5-(Ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-furamide | C10H11N3O3S

N-[5-(Ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-furamide

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID1617951

More details:






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

2-Furancarboxamide, N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(Ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-furamid [German] [ACD/IUPAC Name]
N-[5-(Ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-furamide [ACD/IUPAC Name]
N-[5-(Éthoxyméthyl)-1,3,4-thiadiazol-2-yl]-2-furamide [French] [ACD/IUPAC Name]
2-Furancarboxamide, N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]- (9CI)
701246-96-0 [RN]
Furan-2-carboxylic acid (5-ethoxymethyl-[1,3,4]thiadiazol-2-yl)-amide
MFCD05240191
N-(5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl)furan-2-carboxamide
N-[5-(ethoxymethyl)(1,3,4-thiadiazol-2-yl)]-2-furylcarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09534066 [DBID]
MLS000064254 [DBID]
SMR000076291 [DBID]
ZINC02734904 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 86.49
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.25
ACD/KOC (pH 7.4): 78.71
Polar Surface Area: 105 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 182.7±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  686.8
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.192E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -12.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4898
   Biowin2 (Non-Linear Model)     :   0.2098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1055
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3363
 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):  7.28E-005 Pa (5.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4902 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.54E+011  hours   (6.417E+009 days)
    Half-Life from Model Lake :  1.68E+012  hours   (7.001E+010 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       2.54e-007       5.19         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr




                    

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