ChemSpider 2D Image | 1-Methyl-N-{2-[(4-methylbenzyl)oxy]benzyl}-1H-tetrazol-5-amine | C17H19N5O

1-Methyl-N-{2-[(4-methylbenzyl)oxy]benzyl}-1H-tetrazol-5-amine

  • Molecular FormulaC17H19N5O
  • Average mass309.366 Da
  • Monoisotopic mass309.158966 Da
  • ChemSpider ID5002412

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

1H-Tetrazol-5-amine, 1-methyl-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]- [ACD/Index Name]
1-Methyl-N-{2-[(4-methylbenzyl)oxy]benzyl}-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
1-Methyl-N-{2-[(4-methylbenzyl)oxy]benzyl}-1H-tetrazol-5-amine [ACD/IUPAC Name]
1-Méthyl-N-{2-[(4-méthylbenzyl)oxy]benzyl}-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
[2-(4-Methyl-benzyloxy)-benzyl]-(1-methyl-1H-tetrazol-5-yl)-amine
1-methyl-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazol-5-amine
879071-34-8 [RN]
AC1O6K9W
AEOWIPYWWTYIKO-UHFFFAOYSA-N
AGN-PC-0LUGS6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 15389973 [DBID]
ZINC04999767 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 499.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.8±29.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 90.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.03
    ACD/KOC (pH 5.5): 1183.77
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.19
    ACD/KOC (pH 7.4): 1185.12
    Polar Surface Area: 65 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 255.1±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-008  (Modified Grain method)
    Subcooled liquid VP: 7.77E-007 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):  36.17
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -9.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5531
   Biowin2 (Non-Linear Model)     :   0.3856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2476  (months      )
   Biowin4 (Primary Survey Model) :   3.3016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1745
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4932
 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):  0.000104 Pa (7.77E-007 mm Hg)
  Log Koa (Koawin est  ): 12.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.511 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2436 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.11E+005
      Log Koc:  5.045 

 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 = 1.532 (BCF = 34.07)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+008  hours   (9.956E+006 days)
    Half-Life from Model Lake : 2.607E+009  hours   (1.086E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       5.4e-005        5.21         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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