ChemSpider 2D Image | {1-[(4-Isopropylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl}(3-nitrophenyl)methanone | C28H30N2O6

{1-[(4-Isopropylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl}(3-nitrophenyl)methanone

  • Molecular FormulaC28H30N2O6
  • Average mass490.548 Da
  • Monoisotopic mass490.210388 Da
  • ChemSpider ID3815460

More details:

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

{1-[(4-Isopropylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl}(3-nitrophenyl)methanon [German] [ACD/IUPAC Name]
{1-[(4-Isopropylphénoxy)méthyl]-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl}(3-nitrophényl)méthanone [French] [ACD/IUPAC Name]
{1-[(4-Isopropylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl}(3-nitrophenyl)methanone [ACD/IUPAC Name]
Methanone, [3,4-dihydro-6,7-dimethoxy-1-[[4-(1-methylethyl)phenoxy]methyl]-2(1H)-isoquinolinyl](3-nitrophenyl)- [ACD/Index Name]
(1-((4-isopropylphenoxy)methyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3-nitrophenyl)methanone
[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone
6,7-dimethoxy-2-(3-nitrobenzoyl)-1-{[4-(propan-2-yl)phenoxy]methyl}-1,2,3,4-tetrahydroisoquinoline
680604-98-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 653.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.1±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 136.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2011.42
    ACD/KOC (pH 5.5): 8058.32
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2011.42
    ACD/KOC (pH 7.4): 8058.32
    Polar Surface Area: 94 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 403.7±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-014  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  0.00745
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.576E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -14.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9242
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1448
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9485
 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):  4.4E-009 Pa (3.3E-011 mm Hg)
  Log Koa (Koawin est  ): 20.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  682 
       Octanol/air (Koa) model:  2.62E+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 = 141.3602 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 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    :  2.913E+006
      Log Koc:  6.464 

 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 = 3.496 (BCF = 3130)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+013  hours   (8.351E+011 days)
    Half-Life from Model Lake : 2.186E+014  hours   (9.11E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       4e-006          1.82         1000       
   Water     2.06            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  25.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

    Click to predict properties on the Chemicalize site


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