ChemSpider 2D Image | 5-[4-(Benzyloxy)phenyl][1,3]dioxolo[4,5-g]isoquinoline | C23H17NO3

5-[4-(Benzyloxy)phenyl][1,3]dioxolo[4,5-g]isoquinoline

  • Molecular FormulaC23H17NO3
  • Average mass355.386 Da
  • Monoisotopic mass355.120850 Da
  • ChemSpider ID8603698

More details:

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

1,3-Dioxolo[4,5-g]isoquinoline, 5-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
5-[4-(Benzyloxy)phenyl][1,3]dioxolo[4,5-g]isochinolin [German] [ACD/IUPAC Name]
5-[4-(Benzyloxy)phényl][1,3]dioxolo[4,5-g]isoquinoléine [French] [ACD/IUPAC Name]
5-[4-(Benzyloxy)phenyl][1,3]dioxolo[4,5-g]isoquinoline [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 188.8±17.0 °C
Index of Refraction: 1.672
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1065.14
ACD/KOC (pH 5.5): 3452.13
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4085.78
ACD/KOC (pH 7.4): 13242.01
Polar Surface Area: 41 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 277.9±3.0 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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.06963
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010473 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-013  atm-m3/mole
   Group Method:   4.55E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.279E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -10.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1022
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3114
   Biowin6 (MITI Non-Linear Model):   0.1098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2204
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 16.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4283 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.778E+006
      Log Koc:  6.444 

 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 = 3.733 (BCF = 5408)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.426E+005  hours   (1.011E+004 days)
    Half-Life from Model Lake : 2.647E+006  hours   (1.103E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0404          2.17         1000       
   Water     5.23            900          1000       
   Soil      41.5            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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