ChemSpider 2D Image | 6-(Ethylsulfanyl)-N-isopropyl-N'-methyl-1,3,5-triazine-2,4-diamine | C9H17N5S

6-(Ethylsulfanyl)-N-isopropyl-N'-methyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC9H17N5S
  • Average mass227.330 Da
  • Monoisotopic mass227.120468 Da
  • ChemSpider ID2729010

More details:

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

1,3,5-Triazine-2,4-diamine, 6-(ethylthio)-N2-methyl-N4-(1-methylethyl)- [ACD/Index Name]
6-(Ethylsulfanyl)-N-isopropyl-N'-methyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-(Ethylsulfanyl)-N-isopropyl-N'-methyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-(Éthylsulfanyl)-N-isopropyl-N'-méthyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 396.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.5±23.2 °C
Index of Refraction: 1.556
Molar Refractivity: 63.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 116.35
ACD/KOC (pH 5.5): 1036.97
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.61
ACD/KOC (pH 7.4): 1075.03
Polar Surface Area: 88 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 196.6±5.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000204 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):  46.39
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -6.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1814
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1810  (months      )
   Biowin4 (Primary Survey Model) :   3.2455  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1623
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2560
 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):  0.0272 Pa (0.000204 mm Hg)
  Log Koa (Koawin est  ): 9.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00397 
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3411 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445.1
      Log Koc:  2.648 

 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 = 1.533 (BCF = 34.1)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+005  hours   (5370 days)
    Half-Life from Model Lake : 1.406E+006  hours   (5.858E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0295          9.39         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.559           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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