ChemSpider 2D Image | N-Isopropyl-4-[5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1H-tetrazol-1-yl]benzamide | C23H26N6O4

N-Isopropyl-4-[5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1H-tetrazol-1-yl]benzamide

  • Molecular FormulaC23H26N6O4
  • Average mass450.490 Da
  • Monoisotopic mass450.201538 Da
  • ChemSpider ID4022971

More details:

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

Benzamide, N-(1-methylethyl)-4-[5-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1H-tetrazol-1-yl]- [ACD/Index Name]
N-Isopropyl-4-[5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl)-1H-tetrazol-1-yl]benzamid [German] [ACD/IUPAC Name]
N-Isopropyl-4-[5-(4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl)-1H-tétrazol-1-yl]benzamide [French] [ACD/IUPAC Name]
N-Isopropyl-4-[5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1H-tetrazol-1-yl]benzamide [ACD/IUPAC Name]
4-[5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)tetrazol-1-yl]-N-propan-2-ylbenzamide
859666-91-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 120.2±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 9.69
    ACD/KOC (pH 5.5): 164.88
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.38
    ACD/KOC (pH 7.4): 210.51
    Polar Surface Area: 104 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 313.6±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-014  (Modified Grain method)
    Subcooled liquid VP: 7.62E-012 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):  26.54
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.837E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -21.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9884
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6454  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5626
 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):  1.02E-009 Pa (7.62E-012 mm Hg)
  Log Koa (Koawin est  ): 23.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+003 
       Octanol/air (Koa) model:  1.26E+011 
   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 = 313.9456 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.530 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.361E+006
      Log Koc:  6.134 

 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 = 0.874 (BCF = 7.489)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+020  hours   (9.919E+018 days)
    Half-Life from Model Lake : 2.597E+021  hours   (1.082E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       5.23e-012       0.818        1000       
   Water     22.3            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.12e+003 hr

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