ChemSpider 2D Image | Neocyclomorusin | C25H24O7

Neocyclomorusin

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID4587701

More details:






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

3H,7H-Pyrano[2',3':7,8][1]benzopyrano[3,2-d][1]benzoxepin-7-one, 8,9-dihydro-6,12-dihydroxy-9-(1-hydroxy-1-methylethyl)-3,3-dimethyl- [ACD/Index Name]
6,12-Dihydroxy-9-(2-hydroxy-2-propanyl)-3,3-dimethyl-8,9-dihydro-3H,7H-pyrano[2',3':7,8]chromeno[3,2-d][1]benzoxepin-7-on [German] [ACD/IUPAC Name]
6,12-Dihydroxy-9-(2-hydroxy-2-propanyl)-3,3-dimethyl-8,9-dihydro-3H,7H-pyrano[2',3':7,8]chromeno[3,2-d][1]benzoxepin-7-one [ACD/IUPAC Name]
6,12-Dihydroxy-9-(2-hydroxy-2-propanyl)-3,3-diméthyl-8,9-dihydro-3H,7H-pyrano[2',3':7,8]chroméno[3,2-d][1]benzoxépin-7-one [French] [ACD/IUPAC Name]
62596-35-4 [RN]
Neocyclomorusin
6,12-Dihydroxy-9-(1-hydroxy-isopropyl)-3,3-dimethyl-8H,9H-benzo[f]pyrano[6',5'-8,7]chromeno[3,2-d]oxepin-7-one
6,12-dihydroxy-9-(2-hydroxypropan-2-yl)-3,3-dimethyl-8,9-dihydrobenzo[2,3]oxepino[4,5-b]pyrano[2,3-h]chromen-7(3H)-one
Compound A

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

AIDS096000 [DBID]
AIDS-096000 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 689.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 239.4±25.0 °C
Index of Refraction: 1.698
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1232.01
ACD/KOC (pH 5.5): 5624.27
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 361.64
ACD/KOC (pH 7.4): 1650.92
Polar Surface Area: 105 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 74.4±5.0 dyne/cm
Molar Volume: 297.8±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-016  (Modified Grain method)
    Subcooled liquid VP: 1.81E-013 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):  0.6293
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.718E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -17.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8061
   Biowin2 (Non-Linear Model)     :   0.8136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7263  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4598
   Biowin6 (MITI Non-Linear Model):   0.0586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4564
 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):  2.41E-011 Pa (1.81E-013 mm Hg)
  Log Koa (Koawin est  ): 23.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  2.68E+010 
   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 = 353.7665 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.769 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    70.349991 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.458 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    :  3.279E+004
      Log Koc:  4.516 

 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 = 2.562 (BCF = 364.8)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.554E+016  hours   (1.064E+015 days)
    Half-Life from Model Lake : 2.786E+017  hours   (1.161E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       5.39e-007       0.254        1000       
   Water     2.29            4.32e+003    1000       
   Soil      75.1            8.64e+003    1000       
   Sediment  22.6            3.89e+004    0          
     Persistence Time: 1.05e+004 hr




                    

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