ChemSpider 2D Image | N-Benzyl-N-(2-furylmethyl)-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]-1-(3-pyridinyl)methanamine | C23H26N6O

N-Benzyl-N-(2-furylmethyl)-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]-1-(3-pyridinyl)methanamine

  • Molecular FormulaC23H26N6O
  • Average mass402.492 Da
  • Monoisotopic mass402.216797 Da
  • ChemSpider ID2480401

More details:

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

3-Pyridinemethanamine, α-[1-(1,1-dimethylethyl)-1H-tetrazol-5-yl]-N-(2-furanylmethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-(2-furylmethyl)-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]-1-(3-pyridinyl)methanamin [German] [ACD/IUPAC Name]
N-Benzyl-N-(2-furylmethyl)-1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]-1-(3-pyridinyl)methanamine [ACD/IUPAC Name]
N-Benzyl-N-(2-furylméthyl)-1-[1-(2-méthyl-2-propanyl)-1H-tétrazol-5-yl]-1-(3-pyridinyl)méthanamine [French] [ACD/IUPAC Name]
benzyl-[(1-tert-butyltetrazol-5-yl)-(3-pyridyl)methyl]-(2-furfuryl)amine

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

ASN 07884450 [DBID]
MLS000528003 [DBID]
SMR000120577 [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: 570.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.5±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 119.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.37
ACD/KOC (pH 5.5): 1642.55
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.89
ACD/KOC (pH 7.4): 1705.79
Polar Surface Area: 73 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 338.2±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  891.1
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  763.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1403
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6506  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5573
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0792
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5127 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.371E+007
      Log Koc:  7.972 

 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 = 1.850 (BCF = 70.86)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+011  hours   (4.256E+009 days)
    Half-Life from Model Lake : 1.114E+012  hours   (4.643E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.36e-006       1.23         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.343           3.89e+004    0          
     Persistence Time: 7.25e+003 hr

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