ChemSpider 2D Image | (2S)-2-[(2R)-1-Chloro-2-hydroxy-2-propanyl]-5-hydroxy-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one | C19H18ClNO4

(2S)-2-[(2R)-1-Chloro-2-hydroxy-2-propanyl]-5-hydroxy-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one

  • Molecular FormulaC19H18ClNO4
  • Average mass359.803 Da
  • Monoisotopic mass359.092438 Da
  • ChemSpider ID13168740

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-[(2R)-1-Chlor-2-hydroxy-2-propanyl]-5-hydroxy-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-on [German] [ACD/IUPAC Name]
(2S)-2-[(2R)-1-Chloro-2-hydroxy-2-propanyl]-5-hydroxy-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one [ACD/IUPAC Name]
(2S)-2-[(2R)-1-Chloro-2-hydroxy-2-propanyl]-5-hydroxy-11-méthyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one [French] [ACD/IUPAC Name]
Furo[2,3-c]acridin-6(2H)-one, 2-[(1R)-2-chloro-1-hydroxy-1-methylethyl]-1,11-dihydro-5-hydroxy-11-methyl-, (2S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 618.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.8±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.60
ACD/KOC (pH 5.5): 2008.02
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 177.95
ACD/KOC (pH 7.4): 1233.83
Polar Surface Area: 70 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 250.8±3.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-011 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):  52.4
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  830.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1061
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8928  (months      )
   Biowin4 (Primary Survey Model) :   2.8841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7730
 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):  2.07E-009 Pa (1.55E-011 mm Hg)
  Log Koa (Koawin est  ): 14.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+003 
       Octanol/air (Koa) model:  53.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.2401 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.972 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.500000 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.275 (BCF = 1.885)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.338E+010  hours   (1.808E+009 days)
    Half-Life from Model Lake : 4.733E+011  hours   (1.972E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00715         0.441        1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.128           1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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