ChemSpider 2D Image | 2-(Diethylamino)-1-{6,7-dimethoxy-1-[1-(6-methoxy-2-naphthyl)ethyl]-3,4-dihydro-2(1H)-isoquinolinyl}ethanone | C30H38N2O4

2-(Diethylamino)-1-{6,7-dimethoxy-1-[1-(6-methoxy-2-naphthyl)ethyl]-3,4-dihydro-2(1H)-isoquinolinyl}ethanone

  • Molecular FormulaC30H38N2O4
  • Average mass490.634 Da
  • Monoisotopic mass490.283173 Da
  • ChemSpider ID169671

More details:

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

2-(Diethylamino)-1-{6,7-dimethoxy-1-[1-(6-methoxy-2-naphthyl)ethyl]-3,4-dihydro-2(1H)-isochinolinyl}ethanon [German] [ACD/IUPAC Name]
2-(Diethylamino)-1-{6,7-dimethoxy-1-[1-(6-methoxy-2-naphthyl)ethyl]-3,4-dihydro-2(1H)-isoquinolinyl}ethanone [ACD/IUPAC Name]
2-(Diéthylamino)-1-{6,7-diméthoxy-1-[1-(6-méthoxy-2-naphtyl)éthyl]-3,4-dihydro-2(1H)-isoquinoléinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(diethylamino)-1-[3,4-dihydro-6,7-dimethoxy-1-[1-(6-methoxy-2-naphthalenyl)ethyl]-2(1H)-isoquinolinyl]- [ACD/Index Name]
132836-34-1 [RN]
15441-59-5 [RN]
2-((Diethylamino)aceyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-(1-(6-methoxy-2-naphthalenyl)ethyl)isoquinoline
2-(Diethylamino)-1-(6,7-dimethoxy-1-(1-(6-methoxynaphthalen-2-yl)ethyl)-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
2-(Diethylamino)-1-[6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
2-(DIETHYLAMINO)-1-{6,7-DIMETHOXY-1-[1-(6-METHOXYNAPHTHALEN-2-YL)ETHYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}ETHANONE

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

Cpu 57 [DBID]
Cpu-57 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 640.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 341.0±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 145.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 9.87
ACD/KOC (pH 5.5): 29.81
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 412.71
ACD/KOC (pH 7.4): 1246.49
Polar Surface Area: 51 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 433.5±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-013  (Modified Grain method)
    Subcooled liquid VP: 6.49E-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):  0.01135
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.840E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -14.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0239
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0409
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7256
 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):  8.65E-009 Pa (6.49E-011 mm Hg)
  Log Koa (Koawin est  ): 20.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  347 
       Octanol/air (Koa) model:  2.77E+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 = 294.2534 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.172 Min
   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    :  1.489E+007
      Log Koc:  7.173 

 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 = 3.682 (BCF = 4808)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+013  hours   (5.098E+011 days)
    Half-Life from Model Lake : 1.335E+014  hours   (5.561E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       2.99e-006       0.872        1000       
   Water     1.63            4.32e+003    1000       
   Soil      66.5            8.64e+003    1000       
   Sediment  31.9            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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