ChemSpider 2D Image | N-(3-Methyl-2-butanyl)-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide | C11H16N4O2S

N-(3-Methyl-2-butanyl)-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide

  • Molecular FormulaC11H16N4O2S
  • Average mass268.335 Da
  • Monoisotopic mass268.099396 Da
  • ChemSpider ID117327

More details:

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

1,1-Dioxyde de N-(3-méthyl-2-butanyl)-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine [French] [ACD/IUPAC Name]
4H-Pyrido[4,3-e]-1,2,4-thiadiazin-3-amine, N-(1,2-dimethylpropyl)-, 1,1-dioxide [ACD/Index Name]
N-(3-Methyl-2-butanyl)-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-amin-1,1-dioxid [German] [ACD/IUPAC Name]
N-(3-Methyl-2-butanyl)-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide [ACD/IUPAC Name]
N-(3-methylbutan-2-yl)-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide
(1,2-Dimethyl-propyl)-(1,1-dioxo-1,4-dihydro-1λ*6*-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-amine
152382-67-7 [RN]
3-(1',2'-Dimethylpropyl)amino-4H-pyrido(4,3-e)(1,2,4)thiadiazine 1,1-dioxide

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

Bpdz 44 [DBID]
Bpdz-44 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 438.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.8±26.5 °C
Index of Refraction: 1.656
Molar Refractivity: 69.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 92 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 189.2±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  6336
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45050 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.250E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -11.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2315
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3528
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3426
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 12.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8103 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1095
      Log Koc:  3.040 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.499E+010  hours   (6.244E+008 days)
    Half-Life from Model Lake : 1.635E+011  hours   (6.812E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.48e-006       2.86         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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