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ChemSpider 2D Image | N-Benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine | C11H14N2S

N-Benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID1826430

More details:

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

30480-73-0 [RN]
4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(phenylmethyl)- [ACD/Index Name]
Benzyl-(5,6-dihydro-4H-[1,3]thiazin-2-yl)-amine
N-Benzyl-5,6-dihydro-4H-1,3-thiazin-2-amin [German] [ACD/IUPAC Name]
N-Benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine [ACD/IUPAC Name]
N-Benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine [French] [ACD/IUPAC Name]
2-benzylamino-5,6-dihydro-4h-1,3-thiazine
4,5-dihydro-6H-1,3-thiazin-2-ylbenzylamine
MFCD03152618 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 347.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 164.2±25.9 °C
Index of Refraction: 1.621
Molar Refractivity: 62.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 16.77
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 20.84
ACD/KOC (pH 7.4): 281.18
Polar Surface Area: 50 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 176.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000511 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):  57.9
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  830.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.901E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7774
   Biowin2 (Non-Linear Model)     :   0.8674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7653  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1430
   Biowin6 (MITI Non-Linear Model):   0.0958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2097
 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):  0.0681 Pa (0.000511 mm Hg)
  Log Koa (Koawin est  ): 10.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-005 
       Octanol/air (Koa) model:  0.0233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00159 
       Mackay model           :  0.00351 
       Octanol/air (Koa) model:  0.651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7539 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.176E+004
      Log Koc:  4.070 

 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 = 1.866 (BCF = 73.46)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+006  hours   (6.348E+004 days)
    Half-Life from Model Lake : 1.662E+007  hours   (6.925E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00933         2.86         1000       
   Water     16.6            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.524           3.24e+003    0          
     Persistence Time: 764 hr

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