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Search term: MF = 'C_{13}H_{15}N_{3}O_{2}S'
ChemSpider 2D Image | 2-Ethoxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide | C13H15N3O2S

2-Ethoxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

  • Molecular FormulaC13H15N3O2S
  • Average mass277.342 Da
  • Monoisotopic mass277.088501 Da
  • ChemSpider ID760702

More details:

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

2-Ethoxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
2-Ethoxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide [ACD/IUPAC Name]
2-Éthoxy-N-(5-éthyl-1,3,4-thiadiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-ethoxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
(2-ethoxyphenyl)-N-(5-ethyl(1,3,4-thiadiazol-2-yl))carboxamide
2-Ethoxy-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
362602-39-9 [RN]
AC1LHY2O
AGN-PC-0JXCEK
ATNVHUOSPRSFEX-UHFFFAOYSA-N
More...

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

BAS 07856742 [DBID]
BIM-0023900.P001 [DBID]
CBMicro_023869 [DBID]
CDS1_004285 [DBID]
DivK1c_005325 [DBID]
MixCom6_000893 [DBID]
MLS000100883 [DBID]
SMR000015693 [DBID]
ZINC00437452 [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: 1.618
    Molar Refractivity: 76.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.80
    ACD/KOC (pH 5.5): 778.24
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.90
    ACD/KOC (pH 7.4): 769.13
    Polar Surface Area: 92 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 217.6±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  131.5
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.191E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -11.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0122
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2363
   Biowin6 (MITI Non-Linear Model):   0.0796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1904
 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):  1.17E-005 Pa (8.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  42.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5776 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.49
      Log Koc:  1.952 

 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 = 1.194 (BCF = 15.64)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.396E+010  hours   (9.982E+008 days)
    Half-Life from Model Lake : 2.613E+011  hours   (1.089E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       4.94e-006       9.31         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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