ChemSpider 2D Image | N-{[2-(Benzyloxy)-1-naphthyl]methyl}-1-propyl-1H-tetrazol-5-amine | C22H23N5O

N-{[2-(Benzyloxy)-1-naphthyl]methyl}-1-propyl-1H-tetrazol-5-amine

  • Molecular FormulaC22H23N5O
  • Average mass373.451 Da
  • Monoisotopic mass373.190247 Da
  • ChemSpider ID3335347

More details:

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

1H-Tetrazol-5-amine, N-[[2-(phenylmethoxy)-1-naphthalenyl]methyl]-1-propyl- [ACD/Index Name]
N-{[2-(Benzyloxy)-1-naphthyl]methyl}-1-propyl-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
N-{[2-(Benzyloxy)-1-naphthyl]methyl}-1-propyl-1H-tetrazol-5-amine [ACD/IUPAC Name]
N-{[2-(Benzyloxy)-1-naphtyl]méthyl}-1-propyl-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
(2-Benzyloxy-naphthalen-1-ylmethyl)-(1-propyl-1H-tetrazol-5-yl)-amine
{[2-(phenylmethoxy)naphthyl]methyl}(1-propyl(1,2,3,4-tetraazol-5-yl))amine
710300-47-3 [RN]
AC1N42MJ
AGN-PC-0L5PUI
AKOS002623760
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 584.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.0±30.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1689.94
    ACD/KOC (pH 5.5): 7111.98
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1691.54
    ACD/KOC (pH 7.4): 7118.70
    Polar Surface Area: 65 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 307.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-011  (Modified Grain method)
    Subcooled liquid VP: 6.56E-009 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):  0.6278
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.796E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5960
   Biowin2 (Non-Linear Model)     :   0.4616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2028  (months      )
   Biowin4 (Primary Survey Model) :   3.2826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2831
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1375
 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):  8.75E-007 Pa (6.56E-009 mm Hg)
  Log Koa (Koawin est  ): 15.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43 
       Octanol/air (Koa) model:  290 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.9604 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.768E+006
      Log Koc:  6.442 

 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 = 2.773 (BCF = 592.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.686E+009  hours   (7.026E+007 days)
    Half-Life from Model Lake :  1.84E+010  hours   (7.665E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000584        1.83         1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.79            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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