ChemSpider 2D Image | cyanatryn | C10H16N6S

cyanatryn

  • Molecular FormulaC10H16N6S
  • Average mass252.339 Da
  • Monoisotopic mass252.115707 Da
  • ChemSpider ID28535

More details:

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

2-(4-Ethylamino-6-methylthio-1,3,5-triazin-2-ylamino)-2-methylpropiononitrile
2-{[4-(Ethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile [ACD/IUPAC Name]
2-{[4-(éthylamino)-6-(méthylsulfanyl)-1,3,5-triazin-2-yl]amino}-2-méthylpropanenitrile [ACD/IUPAC Name]
2-{[4-(Éthylamino)-6-(méthylsulfanyl)-1,3,5-triazin-2-yl]amino}-2-méthylpropanenitrile [French] [ACD/IUPAC Name]
2-{[4-(Ethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}-2-methylpropannitril [German] [ACD/IUPAC Name]
2-{[4-(Ethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}-2-methylpropanonitril
21689-84-9 [RN]
cyanatryn
Propanenitrile, 2-[[4-(ethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]amino]-2-methyl- [ACD/Index Name]
2-(1-Cyano-1-methylethylamino)-4-ethylamino-6-methylthio-1,3,5-triazine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 466.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.8±29.3 °C
Index of Refraction: 1.571
Molar Refractivity: 67.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.58
ACD/KOC (pH 5.5): 535.13
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.78
ACD/KOC (pH 7.4): 537.40
Polar Surface Area: 112 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 206.5±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.85  (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):  33.9
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.879E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -9.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2925
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8313  (months      )
   Biowin4 (Primary Survey Model) :   2.9908  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0468
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4243
 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  ): 12.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  2.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4961 E-12 cm3/molecule-sec
      Half-Life =     1.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.229 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    :  239.2
      Log Koc:  2.379 

 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 = 1.293 (BCF = 19.65)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.275E+008  hours   (1.365E+007 days)
    Half-Life from Model Lake : 3.573E+009  hours   (1.489E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.58e-005       24.5         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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