ChemSpider 2D Image | nidulin | C20H17Cl3O5

nidulin

  • Molecular FormulaC20H17Cl3O5
  • Average mass443.705 Da
  • Monoisotopic mass442.014160 Da
  • ChemSpider ID4952812

  • Double-bond stereo - Double-bond stereo

More details:

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

10089-10-8 [RN]
11H-Dibenzo[b,e][1,4]dioxepin-11-one, 2,4,7-trichloro-3-hydroxy-8-methoxy-1,9-dimethyl-6-[(1E)-1-methyl-1-propen-1-yl]- [ACD/Index Name]
5ZEG4DS0U1
6-[(2E)-2-Buten-2-yl]-2,4,7-trichlor-3-hydroxy-8-methoxy-1,9-dimethyl-11H-dibenzo[b,e][1,4]dioxepin-11-on [German] [ACD/IUPAC Name]
6-[(2E)-2-Buten-2-yl]-2,4,7-trichloro-3-hydroxy-8-methoxy-1,9-dimethyl-11H-dibenzo[b,e][1,4]dioxepin-11-one [ACD/IUPAC Name]
6-[(2E)-2-Butén-2-yl]-2,4,7-trichloro-3-hydroxy-8-méthoxy-1,9-diméthyl-11H-dibenzo[b,e][1,4]dioxépin-11-one [French] [ACD/IUPAC Name]
6-[(2E)-But-2-en-2-yl]-2,4,7-trichloro-3-hydroxy-8-methoxy-1,9-dimethyl-11H-dibenzo[b,e][1,4]dioxepin-11-one
Methylustin
nidulin
Ustin Methyl Ether
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 601.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 317.8±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 15181.96
ACD/KOC (pH 5.5): 22223.88
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 291.94
ACD/KOC (pH 7.4): 427.35
Polar Surface Area: 65 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 314.1±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  0.0002224
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00029911 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -9.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.7859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2994
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8179
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 17.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  3.23E+004 
   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 = 106.1834 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  4.603E+005
      Log Koc:  5.663 

 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 = 3.836 (BCF = 6859)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.522E+008  hours   (1.051E+007 days)
    Half-Life from Model Lake : 2.751E+009  hours   (1.146E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00121         0.275        1000       
   Water     0.783           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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