ChemSpider 2D Image | (2Z)-2-[(3-Chlorophenyl)imino]-3-heptyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide | C26H32ClN3O2S

(2Z)-2-[(3-Chlorophenyl)imino]-3-heptyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

  • Molecular FormulaC26H32ClN3O2S
  • Average mass486.069 Da
  • Monoisotopic mass485.190369 Da
  • ChemSpider ID3262924

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[(3-Chlorophenyl)imino]-3-heptyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide [ACD/IUPAC Name]
(2Z)-2-[(3-Chlorophényl)imino]-3-heptyl-4-oxo-N-(2-phényléthyl)-1,3-thiazinane-6-carboxamide [French] [ACD/IUPAC Name]
(2Z)-2-[(3-Chlorphenyl)imino]-3-heptyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinan-6-carboxamid [German] [ACD/IUPAC Name]
2H-1,3-Thiazine-6-carboxamide, 2-[(3-chlorophenyl)imino]-3-heptyltetrahydro-4-oxo-N-(2-phenylethyl)-, (2Z)- [ACD/Index Name]
(2Z)-2-(3-CHLOROPHENYL)IMINO-3-HEPTYL-4-OXO-N-PHENETHYL-1,3-THIAZINANE-6-CARBOXAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 138.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 57480.31
ACD/KOC (pH 5.5): 88806.62
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57480.25
ACD/KOC (pH 7.4): 88806.52
Polar Surface Area: 87 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 402.9±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-015  (Modified Grain method)
    Subcooled liquid VP: 9.62E-013 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):  0.02568
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -13.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0452
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0555  (months      )
   Biowin4 (Primary Survey Model) :   3.5974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0777
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7603
 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):  1.28E-010 Pa (9.62E-013 mm Hg)
  Log Koa (Koawin est  ): 18.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+004 
       Octanol/air (Koa) model:  1.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4390 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.477E+007
      Log Koc:  7.169 

 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 = 2.388 (BCF = 244.6)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+012  hours   (5.579E+010 days)
    Half-Life from Model Lake : 1.461E+013  hours   (6.087E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00577         2.78         1000       
   Water     5.08            1.44e+003    1000       
   Soil      65              2.88e+003    1000       
   Sediment  29.9            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

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