ChemSpider 2D Image | [4-(1-{1-[2-(3,4-Dimethoxyphenyl)ethyl]-1H-tetrazol-5-yl}-2-methylpropyl)-1-piperazinyl](2-furyl)methanone | C24H32N6O4

[4-(1-{1-[2-(3,4-Dimethoxyphenyl)ethyl]-1H-tetrazol-5-yl}-2-methylpropyl)-1-piperazinyl](2-furyl)methanone

  • Molecular FormulaC24H32N6O4
  • Average mass468.549 Da
  • Monoisotopic mass468.248505 Da
  • ChemSpider ID2461673

More details:

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

[4-(1-{1-[2-(3,4-Dimethoxyphenyl)ethyl]-1H-tetrazol-5-yl}-2-methylpropyl)-1-piperazinyl](2-furyl)methanon [German] [ACD/IUPAC Name]
[4-(1-{1-[2-(3,4-Dimethoxyphenyl)ethyl]-1H-tetrazol-5-yl}-2-methylpropyl)-1-piperazinyl](2-furyl)methanone [ACD/IUPAC Name]
[4-(1-{1-[2-(3,4-Diméthoxyphényl)éthyl]-1H-tétrazol-5-yl}-2-méthylpropyl)-1-pipérazinyl](2-furyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-tetrazol-5-yl]-2-methylpropyl]-1-piperazinyl]-2-furanyl- [ACD/Index Name]

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

ASN 05561326 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.5±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.50
ACD/KOC (pH 5.5): 287.50
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.54
ACD/KOC (pH 7.4): 302.77
Polar Surface Area: 99 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 364.3±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-013  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  182.7
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -16.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8479
   Biowin2 (Non-Linear Model)     :   0.8696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6636  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1864
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0501
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 17.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  9.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.0354 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.975E+006
      Log Koc:  6.296 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.391E+015  hours   (9.963E+013 days)
    Half-Life from Model Lake : 2.609E+016  hours   (1.087E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.55e-008       1.15         1000       
   Water     48              4.32e+003    1000       
   Soil      51.9            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement