ChemSpider 2D Image | (6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]methanone | C23H28N2O7S

(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]methanone

  • Molecular FormulaC23H28N2O7S
  • Average mass476.543 Da
  • Monoisotopic mass476.161713 Da
  • ChemSpider ID1559715

More details:

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

(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]methanon [German] [ACD/IUPAC Name]
(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)[4-méthoxy-3-(4-morpholinylsulfonyl)phényl]méthanone [French] [ACD/IUPAC Name]
(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]

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

MLS000053158 [DBID]
SMR000067264 [DBID]
ZINC02619455 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 705.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.4±35.7 °C
Index of Refraction: 1.587
Molar Refractivity: 121.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.80
ACD/KOC (pH 5.5): 346.54
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.80
ACD/KOC (pH 7.4): 346.54
Polar Surface Area: 103 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 362.7±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-014  (Modified Grain method)
    Subcooled liquid VP: 3.08E-011 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):  84.11
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.196E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -17.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8339
   Biowin2 (Non-Linear Model)     :   0.9440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8340  (months      )
   Biowin4 (Primary Survey Model) :   3.5187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0378
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9001
 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):  4.11E-009 Pa (3.08E-011 mm Hg)
  Log Koa (Koawin est  ): 18.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  731 
       Octanol/air (Koa) model:  4.85E+005 
   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 = 162.4991 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8341
      Log Koc:  3.921 

 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 = 0.274 (BCF = 1.878)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.68E+015  hours   (2.367E+014 days)
    Half-Life from Model Lake : 6.197E+016  hours   (2.582E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.19e-007       1.58         1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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