ChemSpider 2D Image | (5R)-5-{3-[2-(2H-Benzotriazol-2-yl)-4-methylphenoxy]-1-propyn-1-yl}-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium | C28H27N4O4

(5R)-5-{3-[2-(2H-Benzotriazol-2-yl)-4-methylphenoxy]-1-propyn-1-yl}-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium

  • Molecular FormulaC28H27N4O4
  • Average mass483.538 Da
  • Monoisotopic mass483.202667 Da
  • ChemSpider ID1403872

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-{3-[2-(2H-Benzotriazol-2-yl)-4-methylphenoxy]-1-propin-1-yl}-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-6-ium [German] [ACD/IUPAC Name]
(5R)-5-{3-[2-(2H-Benzotriazol-2-yl)-4-méthylphénoxy]-1-propyn-1-yl}-4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-6-ium [French] [ACD/IUPAC Name]
(5R)-5-{3-[2-(2H-Benzotriazol-2-yl)-4-methylphenoxy]-1-propyn-1-yl}-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium [ACD/IUPAC Name]
1,3-Dioxolo[4,5-g]isoquinolinium, 5-[3-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-1-propyn-1-yl]-5,6,7,8-tetrahydro-4-methoxy-6-methyl-, (5R)- [ACD/Index Name]

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

ZINC02134118 [DBID]

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

Density:
Boiling Point: 673.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 361.0±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1351.60
ACD/KOC (pH 5.5): 4651.83
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3367.15
ACD/KOC (pH 7.4): 11588.76
Polar Surface Area: 72 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-014  (Modified Grain method)
    Subcooled liquid VP: 9.32E-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):  0.1849
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0070584 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzotriazoles
       Propargyl Ethers
       Propargyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.563E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -18.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9495
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4958  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1041
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1238
 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):  1.24E-009 Pa (9.32E-012 mm Hg)
  Log Koa (Koawin est  ): 24.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+003 
       Octanol/air (Koa) model:  2.86E+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 = 333.9904 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.058 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  2.151E+008
      Log Koc:  8.333 

 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 = 3.545 (BCF = 3504)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.891E+017  hours   (7.881E+015 days)
    Half-Life from Model Lake : 2.063E+018  hours   (8.597E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       1.55e-009       0.768        1000       
   Water     1.95            4.32e+003    1000       
   Soil      70.6            8.64e+003    1000       
   Sediment  27.4            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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