Found 10834 results

Search term: MF = 'C_{15}H_{23}N_{5}O'
ChemSpider 2D Image | N-[(1-tert-butyl-1H-tetrazol-5-yl)(4-methoxyphenyl)methyl]-N,N-dimethylamine | C15H23N5O

N-[(1-tert-butyl-1H-tetrazol-5-yl)(4-methoxyphenyl)methyl]-N,N-dimethylamine

  • Molecular FormulaC15H23N5O
  • Average mass289.376 Da
  • Monoisotopic mass289.190247 Da
  • ChemSpider ID3549225

More details:

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

1-(4-Methoxyphenyl)-N,N-dimethyl-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methanamin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-N,N-dimethyl-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methanamine [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-N,N-diméthyl-1-[1-(2-méthyl-2-propanyl)-1H-tétrazol-5-yl]méthanamine [French] [ACD/IUPAC Name]
1H-Tetrazole-5-methanamine, 1-(1,1-dimethylethyl)-α-(4-methoxyphenyl)-N,N-dimethyl- [ACD/Index Name]
N-[(1-tert-butyl-1H-tetrazol-5-yl)(4-methoxyphenyl)methyl]-N,N-dimethylamine
1-(1-tert-butyl-1H-tetrazol-5-yl)-1-(4-methoxyphenyl)-N,N-dimethylmethanamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 438.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.2±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 8.73
ACD/KOC (pH 5.5): 114.37
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.09
ACD/KOC (pH 7.4): 394.42
Polar Surface Area: 56 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 37.1±7.0 dyne/cm
Molar Volume: 259.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-006  (Modified Grain method)
    Subcooled liquid VP: 3.3E-005 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):  4214
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9597.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -8.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3525
   Biowin2 (Non-Linear Model)     :   0.0574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0346  (months      )
   Biowin4 (Primary Survey Model) :   3.0659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0548
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2211
 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):  0.0044 Pa (3.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000682 
       Octanol/air (Koa) model:  0.00475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0177 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.929E+004
      Log Koc:  4.841 

 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 = 0.683 (BCF = 4.821)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+007  hours   (5.207E+005 days)
    Half-Life from Model Lake : 1.363E+008  hours   (5.68E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00065         2.25         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement