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Search term: MF = 'C_{7}H_{10}N_{4}S'
ChemSpider 2D Image | 4-cyclopropyl-6-(methylthio)-1,3,5-triazin-2-amine | C7H10N4S

4-cyclopropyl-6-(methylthio)-1,3,5-triazin-2-amine

  • Molecular FormulaC7H10N4S
  • Average mass182.246 Da
  • Monoisotopic mass182.062622 Da
  • ChemSpider ID523865

More details:

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

1,3,5-Triazin-2-amine, 4-cyclopropyl-6-(methylthio)- [ACD/Index Name]
175204-57-6 [RN]
4-Cyclopropyl-6-(methylsulfanyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-Cyclopropyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-Cyclopropyl-6-(méthylsulfanyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
4-cyclopropyl-6-(methylthio)-1,3,5-triazin-2-amine
[175204-57-6] [RN]
[4-cyclopropyl-6-(methylthio)-s-triazin-2-yl]amine
1-phenylcyclohexane-1-carbonitrile
1-Phenylcyclohexanecarbonitrile [ACD/IUPAC Name]
More...

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

Maybridge1_006343 [DBID]
ZINC00076650 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 443.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.0±24.0 °C
Index of Refraction: 1.644
Molar Refractivity: 48.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.29
ACD/KOC (pH 5.5): 81.18
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.34
ACD/KOC (pH 7.4): 82.47
Polar Surface Area: 90 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 79.2±5.0 dyne/cm
Molar Volume: 133.3±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000488 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):  675.8
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4908.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -4.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4912
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1592
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0791
 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):  0.0651 Pa (0.000488 mm Hg)
  Log Koa (Koawin est  ): 6.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-005 
       Octanol/air (Koa) model:  6.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  5.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3576 E-12 cm3/molecule-sec
      Half-Life =     7.878 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.3
      Log Koc:  2.174 

 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 = 0.693 (BCF = 4.934)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      539.1  hours   (22.46 days)
    Half-Life from Model Lake :       5994  hours   (249.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.33            189          1000       
   Water     25.7            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 952 hr

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