ChemSpider 2D Image | Aziprotryne | C7H11N7S

Aziprotryne

  • Molecular FormulaC7H11N7S
  • Average mass225.274 Da
  • Monoisotopic mass225.079666 Da
  • ChemSpider ID2297441

More details:

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

1,3,5-Triazin-2-amine, 4-azido-N-(1-methylethyl)-6-(methylthio)- [ACD/Index Name]
225-101-9 [EINECS]
2-Azido-4-isopropylamino-6-methylthio-1,3,5-triazine
4658-28-0 [RN]
4-azido-6-(methylsulfanyl)-N-(propan-2-yl)-1,3,5-triazin-2-amine
4-Azido-N-isopropyl-6-(methylsulfanyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-Azido-N-isopropyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-Azido-N-isopropyl-6-(méthylsulfanyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
Aziprotryne [BSI] [ISO]
mesoranil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45334_RIEDEL [DBID]
BAS 00444563 [DBID]
C 7019 [DBID]
Caswell No. 063B [DBID]
EPA Pesticide Chemical Code 263301 [DBID]
FB6H0KNM39 [DBID]
UNII:FB6H0KNM39 [DBID]
UNII-FB6H0KNM39 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 25.14
    ACD/KOC (pH 5.5): 349.94
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.16
    ACD/KOC (pH 7.4): 350.09
    Polar Surface Area: 88 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) =  -4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  1e+006
       log Kow used: -4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3458.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.692E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.01  (KowWin est)
  Log Kaw used:  -12.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4156
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0606
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3623
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 7.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  2.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.00195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4972 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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: -4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.67E+010  hours   (1.529E+009 days)
    Half-Life from Model Lake : 4.003E+011  hours   (1.668E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.06e-005       13.2         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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