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Search term: MF = 'C_{8}H_{12}N_{4}'

ChemSpider 2D Image | N-(4H-1,2,4-Triazol-4-yl)cyclohexanimine | C8H12N4

N-(4H-1,2,4-Triazol-4-yl)cyclohexanimine

  • Molecular FormulaC8H12N4
  • Average mass164.208 Da
  • Monoisotopic mass164.106201 Da
  • ChemSpider ID601848

More details:






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

4H-1,2,4-Triazol-4-amine, N-cyclohexylidene- [ACD/Index Name]
N-(4H-1,2,4-Triazol-4-yl)cyclohexanimin [German] [ACD/IUPAC Name]
N-(4H-1,2,4-Triazol-4-yl)cyclohexanimine [ACD/IUPAC Name]
N-(4H-1,2,4-Triazol-4-yl)cyclohexanimine [French] [ACD/IUPAC Name]
N-cyclohexylidene-4H-1,2,4-triazol-4-amine
114274-07-6 [RN]
4-(cyclohexylideneazamethyl)-1,2,4-triazole
MFCD00161077
N-(1,2,4-triazol-4-yl)cyclohexanimine

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

TimTec1_000893 [DBID]
ZINC00061067 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 318.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 146.4±23.2 °C
Index of Refraction: 1.656
Molar Refractivity: 47.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 46.20
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 46.55
Polar Surface Area: 43 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 129.2±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00427  (Modified Grain method)
    Subcooled liquid VP: 0.0109 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):  2100
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87390 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.393E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -4.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3387
   Biowin6 (MITI Non-Linear Model):   0.3117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0452
 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):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 5.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  1.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1652 E-12 cm3/molecule-sec
      Half-Life =     1.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6123
      Log Koc:  3.787 

 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 = 0.647 (BCF = 4.435)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      311.3  hours   (12.97 days)
    Half-Life from Model Lake :       3504  hours   (146 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            35.8         1000       
   Water     34.1            360          1000       
   Soil      63              720          1000       
   Sediment  0.0954          3.24e+003    0          
     Persistence Time: 414 hr




                    

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