ChemSpider 2D Image | 5'-Hydroxy-6'-methoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one | C17H17NO3

5'-Hydroxy-6'-methoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

  • Molecular FormulaC17H17NO3
  • Average mass283.322 Da
  • Monoisotopic mass283.120850 Da
  • ChemSpider ID542869

More details:

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

5'-Hydroxy-6'-methoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one [ACD/IUPAC Name]
Spiro[cyclohexa-2,5-diene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5'-hydroxy-6'-methoxy- [ACD/Index Name]
Crotonosine
Spiro[2,5-cyclohexadiene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5'-hydroxy-6'-methoxy-, (R)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 267.3±30.1 °C
Index of Refraction: 1.677
Molar Refractivity: 78.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.40
Polar Surface Area: 59 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 208.2±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 7.91E-009 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):  1688
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1433.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.490E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2469
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3202
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7823
 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):  1.05E-006 Pa (7.91E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.6563 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.900 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.115000 E-17 cm3/molecule-sec
      Half-Life =     0.071 Days (at 7E11 mol/cm3)
      Half-Life =      1.707 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.42
      Log Koc:  1.351 

 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 = 0.164 (BCF = 1.459)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.824E+010  hours   (1.177E+009 days)
    Half-Life from Model Lake : 3.081E+011  hours   (1.284E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.25e-005       0.511        1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement