ChemSpider 2D Image | 2-Chloro-4-(2-propylamino)-6-ethylamino-s-triazine | C8H14ClN5

2-Chloro-4-(2-propylamino)-6-ethylamino-s-triazine

  • Molecular FormulaC8H14ClN5
  • Average mass215.683 Da
  • Monoisotopic mass215.093781 Da
  • ChemSpider ID15851668

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

1,3,5-Triazine-2,4-diamine, 6-chloro-N2-ethyl-N4-propyl- [ACD/Index Name]
2-Chloro-4-(2-propylamino)-6-(ethylamino)-s-triazine
2-Chloro-4-(2-propylamino)-6-ethylamino-s-triazine
6-Chlor-N-ethyl-N'-propyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-chloro-N2-ethyl-N4-propyl-1,3,5-triazine-2,4-diamine
6-Chloro-N-ethyl-N'-propyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N-éthyl-N'-propyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
90952-64-0 [RN]
[6-chloro-4-(ethylamino)(1,3,5-triazin-2-yl)]propylamine
[90952-64-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00466645 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 376.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.2±23.2 °C
    Index of Refraction: 1.607
    Molar Refractivity: 58.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.11
    ACD/KOC (pH 5.5): 668.21
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.22
    ACD/KOC (pH 7.4): 669.40
    Polar Surface Area: 63 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 169.5±3.0 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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000628 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):  123.2
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -6.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0045
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0002  (months      )
   Biowin4 (Primary Survey Model) :   3.0969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0271
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2812
 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):  0.0837 Pa (0.000628 mm Hg)
  Log Koa (Koawin est  ): 9.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-005 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.077 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9712 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.8
      Log Koc:  2.439 

 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 = 1.206 (BCF = 16.07)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.924E+005  hours   (8015 days)
    Half-Life from Model Lake : 2.099E+006  hours   (8.744E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0216          12.2         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.226           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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