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

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

  • Molecular FormulaC9H14N6S
  • Average mass238.313 Da
  • Monoisotopic mass238.100067 Da
  • ChemSpider ID1651594

More details:

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

{[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl}acetonitril [German] [ACD/IUPAC Name]
{[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl}acetonitrile [ACD/IUPAC Name]
{[4,6-Bis(diméthylamino)-1,3,5-triazin-2-yl]sulfanyl}acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]thio]- [ACD/Index Name]
(4,6-Bis-dimethylamino-[1,3,5]triazin-2-ylsulfanyl)-acetonitrile
{[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]thio}acetonitrile
2-[[4,6-BIS(DIMETHYLAMINO)-1,3,5-TRIAZIN-2-YL]SULFANYL]ACETONITRILE

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

AJ-292/13095657 [DBID]
BAS 01312992 [DBID]
MLS000064010 [DBID]
SMR000076997 [DBID]
ZINC02857235 [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: 431.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.5±29.3 °C
Index of Refraction: 1.595
Molar Refractivity: 63.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.95
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 92.93
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 93.98
Polar Surface Area: 94 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 187.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  274
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2079.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.877E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -7.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8347  (months      )
   Biowin4 (Primary Survey Model) :   2.8052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0730
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6842
 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):  0.00451 Pa (3.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  0.0917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6907 E-12 cm3/molecule-sec
      Half-Life =     1.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.72
      Log Koc:  1.885 

 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 = 0.545 (BCF = 3.505)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+006  hours   (7.384E+004 days)
    Half-Life from Model Lake : 1.933E+007  hours   (8.056E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00371         38.4         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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