ChemSpider 2D Image | N-Cyclohexyl-4-methoxy-7,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazin-9-aminium | C19H27N4OS

N-Cyclohexyl-4-methoxy-7,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazin-9-aminium

  • Molecular FormulaC19H27N4OS
  • Average mass359.508 Da
  • Monoisotopic mass359.190002 Da
  • ChemSpider ID5753151

  • Charge - Charge

More details:

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

6H-Pyrimido[4,5-b][1,4]benzothiazin-9-aminium, N-cyclohexyl-7,8-dihydro-4-methoxy-7,7-dimethyl- [ACD/Index Name]
N-Cyclohexyl-4-methoxy-7,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazin-9-aminium [ACD/IUPAC Name]
N-Cyclohexyl-4-methoxy-7,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazin-9-aminium [German] [ACD/IUPAC Name]
N-Cyclohexyl-4-méthoxy-7,7-diméthyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazin-9-aminium [French] [ACD/IUPAC Name]

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

ZINC04954898 [DBID]

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

Density:
Boiling Point: 509.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.26
ACD/KOC (pH 5.5): 2005.88
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.30
ACD/KOC (pH 7.4): 2006.13
Polar Surface Area: 89 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.11E-007 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):  2.332
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  619.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.756E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6787
   Biowin2 (Non-Linear Model)     :   0.3901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1611  (months      )
   Biowin4 (Primary Survey Model) :   3.2975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1017
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2776
 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):  2.81E-005 Pa (2.11E-007 mm Hg)
  Log Koa (Koawin est  ): 12.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.794 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.1639 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.012E+004
      Log Koc:  4.479 

 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 = 3.250 (BCF = 1778)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+006  hours   (4.238E+004 days)
    Half-Life from Model Lake :  1.11E+007  hours   (4.623E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0133          1.44         1000       
   Water     6.73            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  27.2            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement