Found 1 result

Search term: KYHJEDVPYDGHQI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00450478 | C11H11N3OS

MFCD00450478

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID495202

More details:

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

Benzamide, N-(5-ethyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
MFCD00450478
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)benzamide [ACD/IUPAC Name]
N-(5-Éthyl-1,3,4-thiadiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
36231-88-6 [RN]
AC1LC4VI
AGN-PC-0JT1X3
ARONIS26026
KYHJEDVPYDGHQI-UHFFFAOYSA-N
More...

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

BAS 00321548 [DBID]
IFLab1_000193 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.27
ACD/KOC (pH 5.5): 351.20
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.74
ACD/KOC (pH 7.4): 343.74
Polar Surface Area: 83 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 177.0±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  713
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  523.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -10.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0294
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1305
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1921
 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):  8.89E-005 Pa (6.67E-007 mm Hg)
  Log Koa (Koawin est  ): 12.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0337 
       Octanol/air (Koa) model:  0.899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.549 
       Mackay model           :  0.73 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5787 E-12 cm3/molecule-sec
      Half-Life =     2.989 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.78
      Log Koc:  1.825 

 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 = 0.754 (BCF = 5.673)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.726E+009  hours   (7.193E+007 days)
    Half-Life from Model Lake : 1.883E+010  hours   (7.847E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       1.38e-005       71.7         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement