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Search term: MF = 'C_{12}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine | C12H16N2O2S

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

  • Molecular FormulaC12H16N2O2S
  • Average mass252.333 Da
  • Monoisotopic mass252.093246 Da
  • ChemSpider ID1752830

More details:

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

(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-(2,5-dimethoxy-phenyl)-amine
4H-1,3-Thiazin-2-amine, N-(2,5-dimethoxyphenyl)-5,6-dihydro- [ACD/Index Name]
91557-66-3 [RN]
N-(2,5-Dimethoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amin [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-5,6-dihydro-4H-1,3-thiazin-2-amine [French] [ACD/IUPAC Name]
(2,5-dimethoxyphenyl)-4,5-dihydro-6H-1,3-thiazin-2-ylamine
MFCD03476326 [MDL number]

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

ZINC03228233 [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: 393.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.6±30.7 °C
Index of Refraction: 1.593
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.83
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 13.42
ACD/KOC (pH 7.4): 177.02
Polar Surface Area: 68 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 204.0±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-006  (Modified Grain method)
    Subcooled liquid VP: 6.84E-005 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):  20.03
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.349E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -9.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6575
   Biowin2 (Non-Linear Model)     :   0.8824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2789
   Biowin6 (MITI Non-Linear Model):   0.0970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1088
 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):  0.00912 Pa (6.84E-005 mm Hg)
  Log Koa (Koawin est  ): 13.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000329 
       Octanol/air (Koa) model:  3.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.8819 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  733.3
      Log Koc:  2.865 

 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 = 2.058 (BCF = 114.4)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.545E+008  hours   (6.437E+006 days)
    Half-Life from Model Lake : 1.685E+009  hours   (7.022E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       4.5e-005        1.19         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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