ChemSpider 2D Image | 1-(3-Fluorophenyl)-N-(2-furylmethyl)-1-[1-(4-methoxybenzyl)-1H-tetrazol-5-yl]-N-(tetrahydro-2-furanylmethyl)methanamine | C26H28FN5O3

1-(3-Fluorophenyl)-N-(2-furylmethyl)-1-[1-(4-methoxybenzyl)-1H-tetrazol-5-yl]-N-(tetrahydro-2-furanylmethyl)methanamine

  • Molecular FormulaC26H28FN5O3
  • Average mass477.531 Da
  • Monoisotopic mass477.217621 Da
  • ChemSpider ID2480418

More details:






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

1-(3-Fluorophenyl)-N-(2-furylmethyl)-1-[1-(4-methoxybenzyl)-1H-tetrazol-5-yl]-N-(tetrahydro-2-furanylmethyl)methanamine [ACD/IUPAC Name]
1-(3-Fluorophényl)-N-(2-furylméthyl)-1-[1-(4-méthoxybenzyl)-1H-tétrazol-5-yl]-N-(tétrahydro-2-furanylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-(3-Fluorphenyl)-N-(2-furylmethyl)-1-[1-(4-methoxybenzyl)-1H-tetrazol-5-yl]-N-(tetrahydro-2-furanylmethyl)methanamin [German] [ACD/IUPAC Name]
1H-Tetrazole-5-methanamine, α-(3-fluorophenyl)-N-(2-furanylmethyl)-1-[(4-methoxyphenyl)methyl]-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]

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

ASN 07885586 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 642.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.2±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 130.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 431.30
ACD/KOC (pH 5.5): 2672.29
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 433.71
ACD/KOC (pH 7.4): 2687.22
Polar Surface Area: 78 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 365.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-012  (Modified Grain method)
    Subcooled liquid VP: 6.84E-010 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):  4.368
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.416E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -13.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7105
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4153  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4886
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7235
 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):  9.12E-008 Pa (6.84E-010 mm Hg)
  Log Koa (Koawin est  ): 17.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.9 
       Octanol/air (Koa) model:  1.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.4638 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.911 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.048E+007
      Log Koc:  7.484 

 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 = 2.335 (BCF = 216.3)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.256E+012  hours   (1.356E+011 days)
    Half-Life from Model Lake : 3.552E+013  hours   (1.48E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       1.4e-006        0.997        1000       
   Water     4.11            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.5             3.89e+004    0          
     Persistence Time: 8.06e+003 hr




                    

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