ChemSpider 2D Image | N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide | C14H13N3O4S2

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

  • Molecular FormulaC14H13N3O4S2
  • Average mass351.401 Da
  • Monoisotopic mass351.034760 Da
  • ChemSpider ID977839

More details:






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

Acetamide, N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]- [ACD/Index Name]
N-(6-Acetyl-1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(6-Acetyl-1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(6-Acétyl-1,3-benzodioxol-5-yl)-2-[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide
522593-69-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD03487033
N-(6-acetyl(2H-benzo[d]1,3-dioxolen-5-yl))-2-(5-methyl(1,3,4-thiadiazol-2-ylthio))acetamide
N-(6-Acetyl-benzo[1,3]dioxol-5-yl)-2-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-acetamide

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

A3200/0135657 [DBID]
BAS 03155446 [DBID]
MLS000096759 [DBID]
SMR000074066 [DBID]
ZINC00902354 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 86.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.95
ACD/KOC (pH 5.5): 285.90
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.95
ACD/KOC (pH 7.4): 285.85
Polar Surface Area: 144 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 231.7±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  994.7
       log Kow used: -0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -18.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2021  (months      )
   Biowin4 (Primary Survey Model) :   3.5214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2323
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9391
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 17.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  2.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5897 E-12 cm3/molecule-sec
      Half-Life =     1.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+017  hours   (6.542E+015 days)
    Half-Life from Model Lake : 1.713E+018  hours   (7.137E+016 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       1.09e-010       29.9         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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