ChemSpider 2D Image | ethaboxam | C14H16N4OS2

ethaboxam

  • Molecular FormulaC14H16N4OS2
  • Average mass320.433 Da
  • Monoisotopic mass320.076538 Da
  • ChemSpider ID9349732

More details:

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

162650-77-3 [RN]
5-Thiazolecarboxamide, N-(cyano-2-thienylmethyl)-4-ethyl-2-(ethylamino)- [ACD/Index Name]
ethaboxam [BSI] [ISO]
N-(Cyano-2-thienylmethyl)-4-ethyl-2-(ethylamino)-5-thiazolecarboxamide
N-(α-Cyano-2-thienylmethyl)-4-ethyl-2-(ethylamino)-5-thiazolecarboxamide
N-[Cyan(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
N-[Cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
N-[Cyano(2-thiényl)méthyl]-4-éthyl-2-(éthylamino)-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
N-[cyano(thiophen-2-yl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide
T5SJ BYCN&MV- ET5N CSJ BM2 D2 [WLN]
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitr ile. ChEBI CHEBI:82857

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: 1.643
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.60
ACD/KOC (pH 5.5): 488.75
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.89
ACD/KOC (pH 7.4): 504.22
Polar Surface Area: 134 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 242.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-011  (Modified Grain method)
    Subcooled liquid VP: 5.92E-009 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):  11.57
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5529.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -17.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9331
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1447  (months      )
   Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1911
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5178
 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):  7.89E-007 Pa (5.92E-009 mm Hg)
  Log Koa (Koawin est  ): 20.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8 
       Octanol/air (Koa) model:  7.78E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4756 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1241
      Log Koc:  3.094 

 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 = 1.681 (BCF = 47.96)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+016  hours   (4.602E+014 days)
    Half-Life from Model Lake : 1.205E+017  hours   (5.02E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.06e-010       7.24         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement