ChemSpider 2D Image | 2-Imino-N-(1-naphthyl)-4-oxo-1,3-thiazinane-6-carboxamide | C15H13N3O2S

2-Imino-N-(1-naphthyl)-4-oxo-1,3-thiazinane-6-carboxamide

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID2168022

More details:






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

2-Amino-N-(1-naphthyl)-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(1-naphthyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide [ACD/IUPAC Name]
2-Amino-N-(1-naphtyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide [French] [ACD/IUPAC Name]
2H-1,3-thiazine-6-carboxamide, tetrahydro-2-imino-N-1-naphthalenyl-4-oxo-
2-Imino-N-(1-naphthyl)-4-oxo-1,3-thiazinane-6-carboxamide
4H-1,3-Thiazine-6-carboxamide, 2-amino-5,6-dihydro-N-1-naphthalenyl-4-oxo- [ACD/Index Name]
(2-imino-4-oxo(1,3-thiazaperhydroin-6-yl))-N-naphthylcarboxamide
(6R)-2-amino-N-naphthalen-1-yl-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxamide
2-Amino-4-oxo-5,6-dihydro-4H-[1,3]thiazine-6-carboxylic acid naphthalen-1-ylamide
2-amino-N-(naphthalen-1-yl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2743/0116556 [DBID]
A2955/0124438 [DBID]
BAS 02799208 [DBID]
ChemDiv3_002720 [DBID]
EU-0053184 [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: 1.732
Molar Refractivity: 81.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.78
ACD/KOC (pH 5.5): 90.22
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.78
ACD/KOC (pH 7.4): 90.21
Polar Surface Area: 110 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 203.8±7.0 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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  4831
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8289.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.471E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -14.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8152
   Biowin2 (Non-Linear Model)     :   0.8099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0379
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4804
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2409 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 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    :  1.188E+005
      Log Koc:  5.075 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.256E+013  hours   (9.4E+011 days)
    Half-Life from Model Lake : 2.461E+014  hours   (1.025E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.61e-007       1.24         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr




                    

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