ChemSpider 2D Image | Ethyl (2Z)-(6',7'-dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinolin]-1'(4'H)-ylidene)acetate | C19H25NO4

Ethyl (2Z)-(6',7'-dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinolin]-1'(4'H)-ylidene)acetate

  • Molecular FormulaC19H25NO4
  • Average mass331.406 Da
  • Monoisotopic mass331.178345 Da
  • ChemSpider ID1308239
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-(6',7'-Diméthoxy-2'H-spiro[cyclopentane-1,3'-isoquinolin]-1'(4'H)-ylidène)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(6',7'-dimethoxyspiro[cyclopentane-1,3'(2'H)-isoquinolin]-1'(4'H)-ylidene)-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-(6',7'-dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinolin]-1'(4'H)-ylidene)acetate [ACD/IUPAC Name]
Ethyl-(2Z)-(6',7'-dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinolin]-1'(4'H)-yliden)acetat [German] [ACD/IUPAC Name]
401815-16-5 [RN]
AC1LUNWL
AKOS000671811
C19H25NO4
ethyl (2Z)-(6',7'-dimethoxy-2'H-spiro[cyclopentane-1,3'-isoquinolin]-1'(4'H)-ylidene)ethanoate
ethyl (2Z)-2-(6,7-dimethoxyspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylidene)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2042/0085862 [DBID]
AG-205/12909014 [DBID]
BAS 01365858 [DBID]
ZINC00240969 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.2±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.33
ACD/KOC (pH 5.5): 1357.09
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.70
ACD/KOC (pH 7.4): 1384.27
Polar Surface Area: 57 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 280.6±5.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-008  (Modified Grain method)
    Subcooled liquid VP: 2.31E-006 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):  203.8
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0523
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2282  (months      )
   Biowin4 (Primary Survey Model) :   3.5741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6578
   Biowin6 (MITI Non-Linear Model):   0.4359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1281
 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):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7911 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1786
      Log Koc:  3.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.646 (BCF = 44.31)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+008  hours   (7.341E+006 days)
    Half-Life from Model Lake : 1.922E+009  hours   (8.008E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       4.47e-005       1.68         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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