ChemSpider 2D Image | (3R,5E,9E)-13-Chloro-14,16-dihydroxy-3-methyl-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione | C18H19ClO5

(3R,5E,9E)-13-Chloro-14,16-dihydroxy-3-methyl-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione

  • Molecular FormulaC18H19ClO5
  • Average mass350.793 Da
  • Monoisotopic mass350.092102 Da
  • ChemSpider ID4979979
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R,5E,9E)-13-Chlor-14,16-dihydroxy-3-methyl-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecin-1,11(12H)-dion [German] [ACD/IUPAC Name]
(3R,5E,9E)-13-Chloro-14,16-dihydroxy-3-methyl-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione [ACD/IUPAC Name]
(3R,5E,9E)-13-Chloro-14,16-dihydroxy-3-méthyl-3,4,7,8-tétrahydro-1H-2-benzoxacyclotétradécine-1,11(12H)-dione [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1,11(12H)-dione, 13-chloro-3,4,7,8-tetrahydro-14,16-dihydroxy-3-methyl-, (3R,5E,9E)- [ACD/Index Name]
1H-2-Benzoxacyclotetradecin-1,11(12H)-dione, 13-chloro-3,4,7,8-tetrahydro-14,16-dihydroxy-3-methyl-, (3S)-
pochonin D

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

AIDS181730 [DBID]
AIDS-181730 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 322.5±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 790.73
ACD/KOC (pH 5.5): 3939.92
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 50.51
ACD/KOC (pH 7.4): 251.65
Polar Surface Area: 84 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 277.6±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-013  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  21.31
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -10.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8654
   Biowin2 (Non-Linear Model)     :   0.8842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3139
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5363
 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):  9.87E-009 Pa (7.4E-011 mm Hg)
  Log Koa (Koawin est  ): 14.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  304 
       Octanol/air (Koa) model:  63.4 
   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 = 315.5722 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.404 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.301 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.339E+004
      Log Koc:  4.127 

 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 = 2.040 (BCF = 109.6)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.188E+009  hours   (1.328E+008 days)
    Half-Life from Model Lake : 3.478E+010  hours   (1.449E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0148          0.501        1000       
   Water     15.8            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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