Found 123 results

Search term: MF = 'C_{18}H_{17}N_{3}S_{2}'
ChemSpider 2D Image | N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine | C18H17N3S2

N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine

  • Molecular FormulaC18H17N3S2
  • Average mass339.478 Da
  • Monoisotopic mass339.086395 Da
  • ChemSpider ID1775059

More details:

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

(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-[4-(6-methyl-benzothiazol-2-yl)-phenyl]-amine
4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-[4-(6-methyl-2-benzothiazolyl)phenyl]- [ACD/Index Name]
N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amin [German] [ACD/IUPAC Name]
N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine [ACD/IUPAC Name]
N-[4-(6-Méthyl-1,3-benzothiazol-2-yl)phényl]-5,6-dihydro-4H-1,3-thiazin-2-amine [French] [ACD/IUPAC Name]
748778-12-3 [RN]
MFCD03653123 [MDL number]

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

ZINC03259404 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 521.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.3±32.9 °C
Index of Refraction: 1.729
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 22.89
ACD/KOC (pH 5.5): 110.92
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 518.43
ACD/KOC (pH 7.4): 2511.94
Polar Surface Area: 91 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 250.6±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.87E-008 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):  0.06458
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4069
   Biowin2 (Non-Linear Model)     :   0.0414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2392  (months      )
   Biowin4 (Primary Survey Model) :   3.1810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2973
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8416
 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):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 18.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  4.83E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7839 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.222E+005
      Log Koc:  5.718 

 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 = 3.849 (BCF = 7065)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+011  hours   (4.45E+009 days)
    Half-Life from Model Lake : 1.165E+012  hours   (4.855E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       1.85e-006       4.44         1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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