ChemSpider 2D Image | N-{2-[1-(Diphenylmethyl)-1H-tetrazol-5-yl]-2-propanyl}-4-methylaniline | C24H25N5

N-{2-[1-(Diphenylmethyl)-1H-tetrazol-5-yl]-2-propanyl}-4-methylaniline

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID3837920

More details:






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

1H-Tetrazole-5-methanamine, 1-(diphenylmethyl)-α,α-dimethyl-N-(4-methylphenyl)- [ACD/Index Name]
N-{2-[1-(Diphenylmethyl)-1H-tetrazol-5-yl]-2-propanyl}-4-methylanilin [German] [ACD/IUPAC Name]
N-{2-[1-(Diphenylmethyl)-1H-tetrazol-5-yl]-2-propanyl}-4-methylaniline [ACD/IUPAC Name]
N-{2-[1-(Diphénylméthyl)-1H-tétrazol-5-yl]-2-propanyl}-4-méthylaniline [French] [ACD/IUPAC Name]
[1-(1-Benzhydryl-1H-tetrazol-5-yl)-1-methyl-ethyl]-p-tolyl-amine
331959-37-6 [RN]
N-[2-(1-benzhydryltetrazol-5-yl)propan-2-yl]-4-methylaniline
N-{2-[1-(diphenylmethyl)-1H-tetrazol-5-yl]propan-2-yl}-4-methylaniline

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

ZINC04607925 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 613.9±54.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.0±31.2 °C
Index of Refraction: 1.625
Molar Refractivity: 119.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3117.26
ACD/KOC (pH 5.5): 10900.91
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3243.81
ACD/KOC (pH 7.4): 11343.41
Polar Surface Area: 56 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 337.1±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  0.3306
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.564E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   0.1310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9738  (months      )
   Biowin4 (Primary Survey Model) :   2.9739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3713
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1735
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  33.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1753 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.547E+007
      Log Koc:  7.189 

 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 = 2.968 (BCF = 929.7)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+008  hours   (4.594E+006 days)
    Half-Life from Model Lake : 1.203E+009  hours   (5.011E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00293         4            1000       
   Water     7.11            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  12.7            1.3e+004     0          
     Persistence Time: 3.2e+003 hr




                    

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