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ChemSpider 2D Image | (5,6-Dihydro-4H-[1,3]thiazin-2-yl)-o-tolyl-amine | C11H14N2S

(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-o-tolyl-amine

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID1781516

More details:

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

(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-o-tolyl-amine
27779-14-2 [RN]
4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-methylphenyl)- [ACD/Index Name]
N-(2-Methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amin [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine [ACD/IUPAC Name]
N-(2-Méthylphényl)-5,6-dihydro-4H-1,3-thiazin-2-amine [French] [ACD/IUPAC Name]
4,5-dihydro-6H-1,3-thiazin-2-yl(2-methylphenyl)amine
5,6-dihydro-4H-1,3-thiazin-2-yl(o-tolyl)amine
cid_2384869
MFCD03150329 [MDL number]
More...

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

Enamine_002277 [DBID]
MLS000098772 [DBID]
SMR000061099 [DBID]
ZINC03268512 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 325.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.8±25.9 °C
Index of Refraction: 1.622
Molar Refractivity: 61.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.42
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 10.26
ACD/KOC (pH 7.4): 137.84
Polar Surface Area: 50 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 175.7±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-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):  16.6
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -7.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4702
   Biowin2 (Non-Linear Model)     :   0.2226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0742
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5553
 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  ): 11.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-005 
       Octanol/air (Koa) model:  0.0295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00159 
       Mackay model           :  0.00351 
       Octanol/air (Koa) model:  0.702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6512 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.955 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    :  2344
      Log Koc:  3.370 

 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 = 2.355 (BCF = 226.6)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.426E+005  hours   (1.844E+004 days)
    Half-Life from Model Lake : 4.829E+006  hours   (2.012E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0127          3.91         1000       
   Water     11.5            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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