ChemSpider 2D Image | N-(3-Azidophenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide | C12H13N4O2S

N-(3-Azidophenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

  • Molecular FormulaC12H13N4O2S
  • Average mass276.314 Da
  • Monoisotopic mass276.068085 Da
  • ChemSpider ID2301486

More details:

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

1,4-Oxathiin-3-carboxamide, N-(3-azidophenyl)-5,6-dihydro-2-methyl- [ACD/Index Name]
N-(3-Azidophenyl)-2-methyl-5,6-dihydro-1,4-oxathiin-3-carboxamid [German] [ACD/IUPAC Name]
N-(3-Azidophenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide [ACD/IUPAC Name]
N-(3-Azidophényl)-2-méthyl-5,6-dihydro-1,4-oxathiine-3-carboxamide [French] [ACD/IUPAC Name]
3'-Azido-5,6-dihydro-2-methyl-1,4-oxathiin-3-carboxanilide
3'-Azidocarboxin
77386-61-9 [RN]
Azidocarboxin

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.60
ACD/KOC (pH 5.5): 882.97
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.60
ACD/KOC (pH 7.4): 882.97
Polar Surface Area: 76 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-014  (Modified Grain method)
    Subcooled liquid VP: 2.05E-011 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):  1e+006
       log Kow used: -4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4158.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.544E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.85  (KowWin est)
  Log Kaw used:  -17.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4783
   Biowin2 (Non-Linear Model)     :   0.1588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0787
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1281
 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):  2.73E-009 Pa (2.05E-011 mm Hg)
  Log Koa (Koawin est  ): 13.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  3.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3131 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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: -4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.625E+016  hours   (1.51E+015 days)
    Half-Life from Model Lake : 3.954E+017  hours   (1.648E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.08e-008       1.79         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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