ChemSpider 2D Image | N-(4-Ethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine | C12H16N2S

N-(4-Ethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine

  • Molecular FormulaC12H16N2S
  • Average mass220.334 Da
  • Monoisotopic mass220.103424 Da
  • ChemSpider ID1598012

More details:

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

(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-(4-ethyl-phenyl)-amine
4H-1,3-Thiazin-2-amine, N-(4-ethylphenyl)-5,6-dihydro- [ACD/Index Name]
N-(4-Ethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amin [German] [ACD/IUPAC Name]
N-(4-Ethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine [ACD/IUPAC Name]
N-(4-Éthylphényl)-5,6-dihydro-4H-1,3-thiazin-2-amine [French] [ACD/IUPAC Name]
(5,6-Dihydro-4h-1,3thiazin-2-yl)-(4-ethyl-phenyl)-amine
380349-35-9 [RN]
4,5-dihydro-6H-1,3-thiazin-2-yl(4-ethylphenyl)amine
MFCD03150324 [MDL number]
N-?(4-?ethylphenyl)?-?5,?6-?dihydro-4H-?1,?3-?Thiazin-?2-?amine

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

ZINC03268503 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 343.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.6±25.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 66.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 10.79
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 20.77
    ACD/KOC (pH 7.4): 221.12
    Polar Surface Area: 50 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 191.8±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000258 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):  5.334
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -6.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4636
   Biowin2 (Non-Linear Model)     :   0.1900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0643
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3849
 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):  0.0344 Pa (0.000258 mm Hg)
  Log Koa (Koawin est  ): 11.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-005 
       Octanol/air (Koa) model:  0.0687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00314 
       Mackay model           :  0.00693 
       Octanol/air (Koa) model:  0.846 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2948 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4437
      Log Koc:  3.647 

 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 = 2.733 (BCF = 541.3)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.449E+005  hours   (1.437E+004 days)
    Half-Life from Model Lake : 3.762E+006  hours   (1.568E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.0156          3.87         1000       
   Water     10.7            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  7.3             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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