ChemSpider 2D Image | N~9~-Benzyl-N~4~-isopropyl-7,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazine-4,9-diamine | C22H27N5S

N9-Benzyl-N4-isopropyl-7,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazine-4,9-diamine

  • Molecular FormulaC22H27N5S
  • Average mass393.548 Da
  • Monoisotopic mass393.198730 Da
  • ChemSpider ID2607290

More details:

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

6H-Pyrimido[4,5-b][1,4]benzothiazine-4,9-diamine, 7,8-dihydro-7,7-dimethyl-N4-(1-methylethyl)-N9-(phenylmethyl)- [ACD/Index Name]
N9-Benzyl-N4-isopropyl-7,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazin-4,9-diamin [German] [ACD/IUPAC Name]
N9-Benzyl-N4-isopropyl-7,7-dimethyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazine-4,9-diamine [ACD/IUPAC Name]
N9-Benzyl-N4-isopropyl-7,7-diméthyl-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazine-4,9-diamine [French] [ACD/IUPAC Name]
9-N-BENZYL-7,7-DIMETHYL-4-N-PROPAN-2-YL-6,8-DIHYDROPYRIMIDO[4,5-B][1,4]BENZOTHIAZINE-4,9-DIAMINE
N9-benzyl-7,7-dimethyl-N4-(propan-2-yl)-7,8-dihydro-6H-pyrimido[4,5-b][1,4]benzothiazine-4,9-diamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.4±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 116.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3819.84
ACD/KOC (pH 5.5): 12667.56
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3910.40
ACD/KOC (pH 7.4): 12967.86
Polar Surface Area: 88 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 312.5±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  4.266
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4244
   Biowin2 (Non-Linear Model)     :   0.0355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0288  (months      )
   Biowin4 (Primary Survey Model) :   3.0663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5314
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6846
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  1.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.9499 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.359E+005
      Log Koc:  5.639 

 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 = 2.820 (BCF = 660.5)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.52E+009  hours   (3.967E+008 days)
    Half-Life from Model Lake : 1.039E+011  hours   (4.327E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       4.88e-005       1.47         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  8.73            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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