ChemSpider 2D Image | 10-Chloro-7,9,19,21-tetrahydroxy-20-methoxy-4-oxa-16-azatricyclo[15.3.1.0~6,11~]henicosa-1(21),6,8,10,17,19-hexaene-5,15-dione | C20H20ClNO8

10-Chloro-7,9,19,21-tetrahydroxy-20-methoxy-4-oxa-16-azatricyclo[15.3.1.06,11]henicosa-1(21),6,8,10,17,19-hexaene-5,15-dione

  • Molecular FormulaC20H20ClNO8
  • Average mass437.828 Da
  • Monoisotopic mass437.087738 Da
  • ChemSpider ID17247492

More details:

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

10-Chlor-7,9,19,21-tetrahydroxy-20-methoxy-4-oxa-16-azatricyclo[15.3.1.06,11]henicosa-1(21),6,8,10,17,19-hexaen-5,15-dion [German] [ACD/IUPAC Name]
10-Chloro-7,9,19,21-tetrahydroxy-20-methoxy-4-oxa-16-azatricyclo[15.3.1.06,11]henicosa-1(21),6,8,10,17,19-hexaene-5,15-dione [ACD/IUPAC Name]
10-Chloro-7,9,19,21-tétrahydroxy-20-méthoxy-4-oxa-16-azatricyclo[15.3.1.06,11]hénicosa-1(21),6,8,10,17,19-hexaène-5,15-dione [French] [ACD/IUPAC Name]
9,5-Metheno-5H-2,10-benzoxaazacyclohexadecine-1,11(10H,12H)-dione, 15-chloro-3,4,13,14-tetrahydro-7,16,18,19-tetrahydroxy-6-methoxy- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 813.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 445.9±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 167.96
ACD/KOC (pH 5.5): 1326.28
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 18.63
ACD/KOC (pH 7.4): 147.08
Polar Surface Area: 146 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 300.0±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-022  (Modified Grain method)
    Subcooled liquid VP: 5.19E-019 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):  273.8
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.64 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Halides
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.208E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -22.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5477
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8967  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5650
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1800
 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):  6.92E-017 Pa (5.19E-019 mm Hg)
  Log Koa (Koawin est  ): 23.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+010 
       Octanol/air (Koa) model:  1.66E+011 
   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 = 292.2389 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.352 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.209741 E-17 cm3/molecule-sec
      Half-Life =     0.124 Days (at 7E11 mol/cm3)
      Half-Life =      2.986 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    :  13.54
      Log Koc:  1.132 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.805E+021  hours   (1.585E+020 days)
    Half-Life from Model Lake : 4.151E+022  hours   (1.729E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.94e-005       0.679        1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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