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Search term: FFUUEYHLWSLECN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine | C14H20N6

N-[2-(1-Cyclohexen-1-yl)ethyl]-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

  • Molecular FormulaC14H20N6
  • Average mass272.349 Da
  • Monoisotopic mass272.174957 Da
  • ChemSpider ID5901046

More details:

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

3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine, N-[2-(1-cyclohexen-1-yl)ethyl]-3-ethyl- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-3-éthyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [French] [ACD/IUPAC Name]
899978-43-9 [RN]
N-(2-(cyclohex-1-en-1-yl)ethyl)-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

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

ZINC05250484 [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: 490.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±25.9 °C
Index of Refraction: 1.687
Molar Refractivity: 78.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 227.84
ACD/KOC (pH 5.5): 1684.44
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.90
ACD/KOC (pH 7.4): 1721.86
Polar Surface Area: 69 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 206.0±7.0 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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-008  (Modified Grain method)
    Subcooled liquid VP: 3.27E-006 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):  22.94
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3841
   Biowin2 (Non-Linear Model)     :   0.0592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0138
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0923
 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):  0.000436 Pa (3.27E-006 mm Hg)
  Log Koa (Koawin est  ): 13.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.199 
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.8355 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.142E+004
      Log Koc:  4.788 

 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 = 1.904 (BCF = 80.11)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.663E+008  hours   (6.929E+006 days)
    Half-Life from Model Lake : 1.814E+009  hours   (7.559E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       5.72e-005       0.486        1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.646           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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