ChemSpider 2D Image | 1-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-N-hydroxy-N-methylcyclohexanamine | C16H23N5O

1-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-N-hydroxy-N-methylcyclohexanamine

  • Molecular FormulaC16H23N5O
  • Average mass301.387 Da
  • Monoisotopic mass301.190247 Da
  • ChemSpider ID521418

More details:

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

1-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-N-hydroxy-N-methylcyclohexanamin [German] [ACD/IUPAC Name]
1-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-N-hydroxy-N-methylcyclohexanamine [ACD/IUPAC Name]
1-[1-(2,6-Diméthylphényl)-1H-tétrazol-5-yl]-N-hydroxy-N-méthylcyclohexanamine [French] [ACD/IUPAC Name]
Cyclohexanamine, 1-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]-N-hydroxy-N-methyl- [ACD/Index Name]
N-[1-[1-(2,6-dimethyl-phenyl)-1H-tetrazol-5-yl]-cyclohexyl]-N-methyl-hydroxylamine
N-{1-[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]cyclohexyl}-N-methylhydroxylamine
{[1-(2,6-dimethylphenyl)(1,2,3,4-tetraazol-5-yl)]cyclohexyl}methylhydroxylamine
1-(2,6-dimethylphenyl)-5-{1-[hydroxy(methyl)amino]cyclohexyl}-1H-tetrazole
N-(1-[1-(2,6-Dimethylphenyl)-1H-tetraazol-5-yl]cyclohexyl)-N-methylhydroxylamine
N-{1-[1-(2,6-Dimethyl-phenyl)-1H-tetrazol-5-yl]-cyclohexyl}-N-methyl-hydroxylamine

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

A2469/0104823 [DBID]
AE-848/36959322 [DBID]
ChemDiv1_028153 [DBID]
ZINC04155026 [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: 499.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 255.6±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 86.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.46
ACD/KOC (pH 5.5): 322.77
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.45
ACD/KOC (pH 7.4): 322.71
Polar Surface Area: 67 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 240.4±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-012  (Modified Grain method)
    Subcooled liquid VP: 3.95E-010 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):  62.94
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6040.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -12.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5295
   Biowin2 (Non-Linear Model)     :   0.1370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1713  (months      )
   Biowin4 (Primary Survey Model) :   3.1224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0897
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2076
 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):  5.27E-008 Pa (3.95E-010 mm Hg)
  Log Koa (Koawin est  ): 15.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57 
       Octanol/air (Koa) model:  1.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3157 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.96E+005
      Log Koc:  5.292 

 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 = 1.358 (BCF = 22.78)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.132E+011  hours   (1.722E+010 days)
    Half-Life from Model Lake : 4.507E+012  hours   (1.878E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       4.13e-005       3.05         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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