ChemSpider 2D Image | N-(4-Methoxybenzyl)-1-propyl-1H-tetrazol-5-amine | C12H17N5O

N-(4-Methoxybenzyl)-1-propyl-1H-tetrazol-5-amine

  • Molecular FormulaC12H17N5O
  • Average mass247.296 Da
  • Monoisotopic mass247.143311 Da
  • ChemSpider ID3913114

More details:

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

1H-Tetrazol-5-amine, N-[(4-methoxyphenyl)methyl]-1-propyl- [ACD/Index Name]
N-(4-Methoxybenzyl)-1-propyl-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-1-propyl-1H-tetrazol-5-amine [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-1-propyl-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
(4-Methoxy-benzyl)-(1-propyl-1H-tetrazol-5-yl)-amine
876897-85-7 [RN]
AC1NGKM8
AGN-PC-0LG6P1
CHEMBL1447695
HMS2826N17
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12418647 [DBID]
ZINC05019422 [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: 421.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.7±29.3 °C
    Index of Refraction: 1.605
    Molar Refractivity: 69.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.96
    ACD/KOC (pH 5.5): 241.24
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.98
    ACD/KOC (pH 7.4): 241.51
    Polar Surface Area: 65 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 203.2±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-006  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  1000
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.582E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -8.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5280
   Biowin2 (Non-Linear Model)     :   0.4597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0908
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2401
 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):  0.00607 Pa (4.55E-005 mm Hg)
  Log Koa (Koawin est  ): 10.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000495 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0175 
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3672 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5946
      Log Koc:  3.774 

 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 = 0.552 (BCF = 3.567)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+007  hours   (4.503E+005 days)
    Half-Life from Model Lake : 1.179E+008  hours   (4.912E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000953        6.36         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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