ChemSpider 2D Image | palatrigine | C12H13Cl2N5

palatrigine

  • Molecular FormulaC12H13Cl2N5
  • Average mass298.171 Da
  • Monoisotopic mass297.054810 Da
  • ChemSpider ID51742

More details:

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

(3E)-6-(2,3-Dichlorophenyl)-3-imino-2-isopropyl-2,3-dihydro-1,2,4-triazin-5-amine [ACD/IUPAC Name]
(3E)-6-(2,3-Dichlorophényl)-3-imino-2-isopropyl-2,3-dihydro-1,2,4-triazin-5-amine [French] [ACD/IUPAC Name]
(3E)-6-(2,3-Dichlorphenyl)-3-imino-2-isopropyl-2,3-dihydro-1,2,4-triazin-5-amin [German] [ACD/IUPAC Name]
1,2,4-Triazin-5-amine, 6-(2,3-dichlorophenyl)-2,3-dihydro-3-imino-2-(1-methylethyl)-, (3E)- [ACD/Index Name]
98410-36-7 [RN]
E8614FE04U
palatrigina [Spanish] [INN]
palatrigine [BAN] [INN]
palatriginum [Latin] [INN]
палатригин [Russian] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6155 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 402.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.0±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 75.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.48
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 19.33
Polar Surface Area: 78 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 199.5±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.68E-006 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):  2.178
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2408
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1270  (months      )
   Biowin4 (Primary Survey Model) :   3.0869  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1878
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5797
 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):  0.000491 Pa (3.68E-006 mm Hg)
  Log Koa (Koawin est  ): 15.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2589 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.78E+004
      Log Koc:  4.990 

 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 = 2.692 (BCF = 491.7)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.24E+009  hours   (1.35E+008 days)
    Half-Life from Model Lake : 3.535E+010  hours   (1.473E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       1.8e-006        6.38         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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