ChemSpider 2D Image | 8-Chloro-7-hydroxy-6-(4-morpholinylmethyl)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one | C17H18ClNO4

8-Chloro-7-hydroxy-6-(4-morpholinylmethyl)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

  • Molecular FormulaC17H18ClNO4
  • Average mass335.782 Da
  • Monoisotopic mass335.092438 Da
  • ChemSpider ID4535285

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

8-Chlor-7-hydroxy-6-(4-morpholinylmethyl)-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
8-Chloro-7-hydroxy-6-(4-morpholinylmethyl)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
8-Chloro-7-hydroxy-6-(4-morpholinylméthyl)-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 8-chloro-2,3-dihydro-7-hydroxy-6-(4-morpholinylmethyl)- [ACD/Index Name]
710947-69-6 [RN]
8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-1,2,3-trihydrocyclopenta[2,1-c]chromen-4-one
8-chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
8-Chloro-7-hydroxy-6-(morpholin-4-ylmethyl)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
8-chloro-7-hydroxy-6-(morpholinomethyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
8-chloro-7-hydroxy-6-(morpholinomethyl)-2,3-dihydrocyclopenta[c]chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000078641 [DBID]
SMR000041758 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 535.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 277.4±30.1 °C
    Index of Refraction: 1.660
    Molar Refractivity: 84.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 40.63
    ACD/KOC (pH 5.5): 393.81
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 30.42
    ACD/KOC (pH 7.4): 294.85
    Polar Surface Area: 59 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 66.8±5.0 dyne/cm
    Molar Volume: 229.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  4057
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -12.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1426
   Biowin2 (Non-Linear Model)     :   0.0117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1836  (months      )
   Biowin4 (Primary Survey Model) :   3.1688  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1345
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5886
 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):  1.25E-006 Pa (9.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.6404 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.211 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2678
      Log Koc:  3.428 

 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 = 0.975 (BCF = 9.434)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.712E+011  hours   (1.547E+010 days)
    Half-Life from Model Lake :  4.05E+012  hours   (1.687E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       2.47e-006       0.0252       1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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