ChemSpider 2D Image | {[4,6-Bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl}acetonitrile | C9H14N6S

{[4,6-Bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl}acetonitrile

  • Molecular FormulaC9H14N6S
  • Average mass238.313 Da
  • Monoisotopic mass238.100067 Da
  • ChemSpider ID32344

More details:

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

{[4,6-Bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl}acetonitril [German] [ACD/IUPAC Name]
{[4,6-Bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl}acetonitrile [ACD/IUPAC Name]
{[4,6-Bis(éthylamino)-1,3,5-triazin-2-yl]sulfanyl}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]thio]- [ACD/Index Name]
((4,6-BIS(EHTYLAMINO)-S-TRIAZIN-2-YL)THIO)ACET*
2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
30360-89-5 [RN]
ACETONITRILE,2-[[4,6-BIS(ETHYLAMINO)-1,3,5-TRIAZIN-2-YL]THIO]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.4±29.3 °C
Index of Refraction: 1.580
Molar Refractivity: 63.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.94
ACD/KOC (pH 5.5): 395.96
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.11
ACD/KOC (pH 7.4): 398.14
Polar Surface Area: 112 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 189.7±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-005 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):  341.8
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  770.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.633E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -10.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4831
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0744  (months      )
   Biowin4 (Primary Survey Model) :   3.1644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0253
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1210
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3384 E-12 cm3/molecule-sec
      Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.7
      Log Koc:  2.269 

 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 = 0.458 (BCF = 2.872)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.223E+008  hours   (1.76E+007 days)
    Half-Life from Model Lake : 4.607E+009  hours   (1.92E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.76e-005       13.3         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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