ChemSpider 2D Image | Cyclohexyl-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-amine | C16H21N3O2

Cyclohexyl-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-amine

  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID2269140

More details:






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

1,2,4-Oxadiazole-5-methanamine, N-cyclohexyl-3-(4-methoxyphenyl)- [ACD/Index Name]
Cyclohexyl-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-amine
N-{[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclohexanamin [German] [ACD/IUPAC Name]
N-{[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclohexanamine [ACD/IUPAC Name]
N-{[3-(4-Méthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}cyclohexanamine [French] [ACD/IUPAC Name]
cyclohexyl{[3-(4-methoxyphenyl)(1,2,4-oxadiazol-5-yl)]methyl}amine
N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)cyclohexanamine

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

BAS 11358486 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 444.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.5±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 33.57
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 85.22
ACD/KOC (pH 7.4): 762.59
Polar Surface Area: 60 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 244.0±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-007  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  388
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  825.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8965
   Biowin2 (Non-Linear Model)     :   0.9077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1621
 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):  0.000741 Pa (5.56E-006 mm Hg)
  Log Koa (Koawin est  ): 11.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00405 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2392 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3725
      Log Koc:  3.571 

 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 = 1.628 (BCF = 42.43)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+007  hours   (8.562E+005 days)
    Half-Life from Model Lake : 2.242E+008  hours   (9.34E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.000436        2.03         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.305           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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