ChemSpider 2D Image | 3-Cyano-N-(2-furylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide | C16H12N4O2S

3-Cyano-N-(2-furylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

  • Molecular FormulaC16H12N4O2S
  • Average mass324.357 Da
  • Monoisotopic mass324.068085 Da
  • ChemSpider ID564310

More details:

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

3-Cyan-N-(2-furylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3-Cyano-N-(2-furylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide [ACD/IUPAC Name]
3-Cyano-N-(2-furylméthyl)-N-(5-méthyl-1,3,4-thiadiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
3-Cyano-N-furan-2-ylmethyl-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-benzamide
Benzamide, 3-cyano-N-(2-furanylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]

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

ASN 09114554 [DBID]
MLS000076244 [DBID]
SMR000000611 [DBID]
ZINC01349038 [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: 525.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.4±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 84.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.41
ACD/KOC (pH 5.5): 438.07
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.41
ACD/KOC (pH 7.4): 438.07
Polar Surface Area: 111 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 76.5±5.0 dyne/cm
Molar Volume: 230.0±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  30.69
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -12.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1649
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0113
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7789
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 15.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6156 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  593.9
      Log Koc:  2.774 

 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 = 1.278 (BCF = 18.97)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+011  hours   (7.064E+009 days)
    Half-Life from Model Lake : 1.849E+012  hours   (7.706E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       5.71e-006       2.43         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement