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Search term: MF = 'C_{29}H_{33}N_{5}'
ChemSpider 2D Image | N,N-Dibenzyl-1-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]cyclohexanamine | C29H33N5

N,N-Dibenzyl-1-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]cyclohexanamine

  • Molecular FormulaC29H33N5
  • Average mass451.606 Da
  • Monoisotopic mass451.273590 Da
  • ChemSpider ID3805215

More details:

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

Benzenemethanamine, N-[1-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]cyclohexyl]-N-(phenylmethyl)- [ACD/Index Name]
N,N-Dibenzyl-1-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]cyclohexanamin [German] [ACD/IUPAC Name]
N,N-Dibenzyl-1-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]cyclohexanamine [ACD/IUPAC Name]
N,N-Dibenzyl-1-[1-(2,6-diméthylphényl)-1H-tétrazol-5-yl]cyclohexanamine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 610.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.0±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 140.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 29426.92
ACD/KOC (pH 5.5): 53637.59
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32091.68
ACD/KOC (pH 7.4): 58494.77
Polar Surface Area: 47 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 395.7±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-013  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  0.05919
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.206E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -12.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5089
   Biowin2 (Non-Linear Model)     :   0.0693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6286  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6274  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4716
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7355
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 18.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  7.16E+005 
   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 = 110.1135 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 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    :  2.615E+008
      Log Koc:  8.417 

 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 = 4.168 (BCF = 1.471e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.11E+010  hours   (2.962E+009 days)
    Half-Life from Model Lake : 7.756E+011  hours   (3.232E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0001          2.33         1000       
   Water     0.911           4.32e+003    1000       
   Soil      56.8            8.64e+003    1000       
   Sediment  42.3            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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