ChemSpider 2D Image | 2-Hydroxy-5,5-dimethyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-3-one | C14H17NO2

2-Hydroxy-5,5-dimethyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-3-one

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID512120

More details:

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

2-Hydroxy-5,5-dimethyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-3-one
2-Hydroxy-5,5-dimethyl-1,5,6,10b-tetrahydropyrrolo[2,1-a]isochinolin-3(2H)-on [German] [ACD/IUPAC Name]
2-Hydroxy-5,5-diméthyl-1,5,6,10b-tétrahydropyrrolo[2,1-a]isoquinoléin-3(2H)-one [French] [ACD/IUPAC Name]
2-Hydroxy-5,5-dimethyl-1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinolin-3(2H)-one [ACD/IUPAC Name]
Pyrrolo[2,1-a]isoquinolin-3(2H)-one, 1,5,6,10b-tetrahydro-2-hydroxy-5,5-dimethyl- [ACD/Index Name]
182485-97-8 [RN]
2-hydroxy-5,5-dimethyl-1,2,6,10b-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
AC1LBUBD
AGN-PC-0JTDU5
CHEMBL1549473
More...

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

MLS000089972 [DBID]
SMR000024590 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 410.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 202.0±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 65.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.10
ACD/KOC (pH 5.5): 182.18
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.10
ACD/KOC (pH 7.4): 182.18
Polar Surface Area: 41 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 186.2±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-008  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  2343
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9030.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.585E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -7.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8771
   Biowin2 (Non-Linear Model)     :   0.9159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3798
   Biowin6 (MITI Non-Linear Model):   0.2501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6434
 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):  6.31E-005 Pa (4.73E-007 mm Hg)
  Log Koa (Koawin est  ): 9.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  0.000352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  0.0274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5915 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.9
      Log Koc:  2.301 

 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 = 0.298 (BCF = 1.985)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.611E+006  hours   (1.088E+005 days)
    Half-Life from Model Lake : 2.849E+007  hours   (1.187E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0123          9.65         1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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