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ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide | C16H12N2O4S

N-(1,3-Benzodioxol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID618038

More details:






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

Acetamide, N-1,3-benzodioxol-5-yl-2-(2-benzoxazolylthio)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
361184-60-3 [RN]
AC1LE9UY
AGN-PC-0JV91A
MFCD02140298
MolPort-001-991-039
N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-benzoxazol-2-ylthioacetamide
More...

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

BAS 03365632 [DBID]
BIM-0009150.P001 [DBID]
CBMicro_009191 [DBID]
EU-0041102 [DBID]
ZINC00097793 [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: 1.717
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.64
ACD/KOC (pH 5.5): 896.93
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.64
ACD/KOC (pH 7.4): 896.94
Polar Surface Area: 99 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 75.4±5.0 dyne/cm
Molar Volume: 219.5±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-011  (Modified Grain method)
    Subcooled liquid VP: 7.8E-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):  889.4
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8181 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -14.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1067
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0145
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9426
 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):  1.04E-006 Pa (7.8E-009 mm Hg)
  Log Koa (Koawin est  ): 15.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88 
       Octanol/air (Koa) model:  618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.8528 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.754 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  866.9
      Log Koc:  2.938 

 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 = 0.177 (BCF = 1.504)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.917E+012  hours   (3.299E+011 days)
    Half-Life from Model Lake : 8.637E+013  hours   (3.599E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.84e-007       0.763        1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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