ChemSpider 2D Image | 1-(2-Bromo-4,5-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline | C20H22BrNO4

1-(2-Bromo-4,5-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

  • Molecular FormulaC20H22BrNO4
  • Average mass420.297 Da
  • Monoisotopic mass419.073212 Da
  • ChemSpider ID39214

More details:

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

1-((2-Bromo-4,5-dimethoxyphenyl)methyl)-3,4-dihydro-6,7-dimethoxyisoquinoline
1-(2-Brom-4,5-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
1-(2-Bromo-4,5-diméthoxybenzyl)-6,7-diméthoxy-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
1-(2-Bromo-4,5-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy- [ACD/Index Name]
1-(6'-Bromo-3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
41823-67-0 [RN]
59444-56-3 [RN]
6'-Bromodihydropapaverine

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

AIDS133466 [DBID]
AIDS-133466 [DBID]
NCI60_009468 [DBID]
NSC629156 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 266.8±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 127.39
ACD/KOC (pH 5.5): 769.74
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 457.70
ACD/KOC (pH 7.4): 2765.54
Polar Surface Area: 49 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 39.1±7.0 dyne/cm
Molar Volume: 308.7±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-007 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):  0.008125
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -8.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0741
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7522  (months      )
   Biowin4 (Primary Survey Model) :   3.2592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3523
   Biowin6 (MITI Non-Linear Model):   0.0937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4845
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4806 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+006
      Log Koc:  6.039 

 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 = 4.214 (BCF = 1.636e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+007  hours   (5.021E+005 days)
    Half-Life from Model Lake : 1.315E+008  hours   (5.478E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.00174         3.36         1000       
   Water     1.74            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 5.64e+003 hr

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