ChemSpider 2D Image | (7R)-5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydro-7-isoquinolinyl acetate | C22H26ClNO4

(7R)-5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydro-7-isoquinolinyl acetate

  • Molecular FormulaC22H26ClNO4
  • Average mass403.899 Da
  • Monoisotopic mass403.155029 Da
  • ChemSpider ID7998216
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(7R)-5-Chlor-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydro-7-isochinolinyl-acetat [German] [ACD/IUPAC Name]
(7R)-5-Chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydro-7-isoquinolinyl acetate [ACD/IUPAC Name]
6(7H)-Isoquinolinone, 7-(acetyloxy)-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-7-methyl-, (7R)- [ACD/Index Name]
Acétate de (7R)-5-chloro-3-[(1E,3E)-3,5-diméthyl-1,3-heptadién-1-yl]-8-méthoxy-7-méthyl-6-oxo-6,7-dihydro-7-isoquinoléinyle [French] [ACD/IUPAC Name]
(7R)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8-methoxy-7-methyl-6-oxo-6,7-dihydroisoquinolin-7-yl acetate
8-O-methylsclerotiorinamine
CHEMBL487793

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 110.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2569.01
ACD/KOC (pH 5.5): 9600.70
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2569.09
ACD/KOC (pH 7.4): 9600.97
Polar Surface Area: 65 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 351.3±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.01106
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30509 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -6.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0936
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0303  (months      )
   Biowin4 (Primary Survey Model) :   3.2079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0806
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8620
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 12.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.7092 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.528751 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.793 Min
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3703
      Log Koc:  3.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.185 (BCF = 1.532e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.524E+004  hours   (2302 days)
    Half-Life from Model Lake : 6.028E+005  hours   (2.512E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00518         0.468        1000       
   Water     2.19            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 4.21e+003 hr




                    

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