ChemSpider 2D Image | 1'-acetyl-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline] | C19H27NO

1'-acetyl-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]

  • Molecular FormulaC19H27NO
  • Average mass285.424 Da
  • Monoisotopic mass285.209259 Da
  • ChemSpider ID2903372

More details:






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

1-(4',8'-Dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinolin]-1'-yl)ethanon [German] [ACD/IUPAC Name]
1-(4',8'-Dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinolin]-1'-yl)ethanone [ACD/IUPAC Name]
1-(4',8'-Diméthyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinolin]-1'-yl)éthanone [French] [ACD/IUPAC Name]
1'-acetyl-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]
Ethanone, 1-(3',4'-dihydro-4',8'-dimethylspiro[cycloheptane-1,2'(1'H)-quinolin]-1'-yl)- [ACD/Index Name]
1-(4,8-dimethylspiro[3,4-dihydroquinoline-2,1'-cycloheptane]-1-yl)ethanone
1-[(4R)-4,8-dimethylspiro[3,4-dihydroquinoline-2,1'-cycloheptane]-1-yl]ethanone
380473-39-2 [RN]
AC1MUR1N
AGN-PC-0JVYAQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0015552 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 217.1±14.1 °C
Index of Refraction: 1.559
Molar Refractivity: 86.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4685.95
ACD/KOC (pH 5.5): 14761.07
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4687.14
ACD/KOC (pH 7.4): 14764.83
Polar Surface Area: 20 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 269.1±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  0.2766
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.676E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -4.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7472
   Biowin2 (Non-Linear Model)     :   0.7461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1524  (months      )
   Biowin4 (Primary Survey Model) :   3.3509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2525
   Biowin6 (MITI Non-Linear Model):   0.1412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8047
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.00721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9992 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.798E+004
      Log Koc:  4.255 

 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 = 3.566 (BCF = 3684)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3424  hours   (142.7 days)
    Half-Life from Model Lake :  3.75E+004  hours   (1562 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.01  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       0.102           8.28         1000       
   Water     5.02            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  46.4            1.3e+004     0          
     Persistence Time: 3.12e+003 hr




                    

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