ChemSpider 2D Image | 1-(3,4-diethoxybenzyl)-3,4-dihydro-6,7-diisopropoxyisoquinoline | C26H35NO4

1-(3,4-diethoxybenzyl)-3,4-dihydro-6,7-diisopropoxyisoquinoline

  • Molecular FormulaC26H35NO4
  • Average mass425.560 Da
  • Monoisotopic mass425.256622 Da
  • ChemSpider ID45755

More details:






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

1-(3,4-diethoxybenzyl)-3,4-dihydro-6,7-diisopropoxyisoquinoline
1-(3,4-diethoxybenzyl)-6,7-bis(propan-2-yloxy)-3,4-dihydroisoquinoline
1-(3,4-Diethoxybenzyl)-6,7-diisopropoxy-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
1-(3,4-Diéthoxybenzyl)-6,7-diisopropoxy-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
1-(3,4-Diethoxybenzyl)-6,7-diisopropoxy-3,4-dihydroisoquinoline [ACD/IUPAC Name]
69373-95-1 [RN]
Isoquinoline, 1-[(3,4-diethoxyphenyl)methyl]-3,4-dihydro-6,7-bis(1-methylethoxy)- [ACD/Index Name]
1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline
1-[(3,4-diethoxyphenyl)methyl]-6,7-diisopropoxy-3,4-dihydroisoquinoline
Diproteverina [Spanish]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRL 40015 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 223.9±22.6 °C
Index of Refraction: 1.538
Molar Refractivity: 122.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 560.59
ACD/KOC (pH 5.5): 1607.91
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5669.76
ACD/KOC (pH 7.4): 16262.22
Polar Surface Area: 49 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 34.2±7.0 dyne/cm
Molar Volume: 390.8±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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-010  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  0.0001762
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9808e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -7.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1819
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8765  (months      )
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1764
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0497
 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):  5.41E-006 Pa (4.06E-008 mm Hg)
  Log Koa (Koawin est  ): 15.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.8012 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.831E+007
      Log Koc:  7.263 

 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 = 3.041 (BCF = 1099)
       log Kow used: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.816E+005  hours   (3.673E+004 days)
    Half-Life from Model Lake : 9.618E+006  hours   (4.007E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.014           1.81         1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.95e+003 hr




                    

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