ChemSpider 2D Image | 1-(3-Iodo-4,5-dimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol | C18H20INO4

1-(3-Iodo-4,5-dimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol

  • Molecular FormulaC18H20INO4
  • Average mass441.260 Da
  • Monoisotopic mass441.043701 Da
  • ChemSpider ID8428215

More details:

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

1-(3-Iod-4,5-dimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-isochinolindiol [German] [ACD/IUPAC Name]
1-(3-Iodo-4,5-diméthoxybenzyl)-1,2,3,4-tétrahydro-6,7-isoquinoléinediol [French] [ACD/IUPAC Name]
1-(3-Iodo-4,5-dimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol [ACD/IUPAC Name]
1-(3-iodo-4,5-dimethoxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(3-iodo-4,5-dimethoxyphenyl)methyl]- [ACD/Index Name]
1-(3-Iodo-4,5-dimethoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-6,7-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL354489/
TMQ, 3'-Iodo

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

Density: 1.6±0.1 g/cm3
Boiling Point: 578.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 303.8±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 5.07
ACD/KOC (pH 7.4): 44.07
Polar Surface Area: 71 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 277.5±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.92E-010 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):  43.19
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -16.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5375
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0503  (months      )
   Biowin4 (Primary Survey Model) :   3.2239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5002
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6595
 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):  2.56E-008 Pa (1.92E-010 mm Hg)
  Log Koa (Koawin est  ): 20.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  5.13E+007 
   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 = 199.1929 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.654E+005
      Log Koc:  5.219 

 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 = 2.168 (BCF = 147.2)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     2E+015  hours   (8.333E+013 days)
    Half-Life from Model Lake : 2.182E+016  hours   (9.09E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.96e-008       1.29         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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