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ChemSpider 2D Image | Napyradiomycin A1 | C25H30Cl2O5

Napyradiomycin A1

  • Molecular FormulaC25H30Cl2O5
  • Average mass481.409 Da
  • Monoisotopic mass480.147034 Da
  • ChemSpider ID4943391
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(3R,4aR,10aS)-3,4a-Dichlor-10a-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromen-5,10-dion [German] [ACD/IUPAC Name]
(3R,4aR,10aS)-3,4a-Dichloro-10a-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione [ACD/IUPAC Name]
(3R,4aR,10aS)-3,4a-Dichloro-10a-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-6,8-dihydroxy-2,2-diméthyl-3,4,4a,10a-tétrahydro-2H-benzo[g]chromène-5,10-dione [French] [ACD/IUPAC Name]
103106-24-7 [RN]
2H-Naphtho[2,3-b]pyran-5,10-dione, 3,4a-dichloro-10a-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,4,4a,10a-tetrahydro-6,8-dihydroxy-2,2-dimethyl-, (3R,4aR,10aS)- [ACD/Index Name]
Napyradiomycin A1
()-napyradiomycin A1
(3R,4AR,10AS)-3,4A-DICHLORO-10A-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-6,8-DIHYDROXY-2,2-DIMETHYL-2H,3H,4H,4AH,5H,10H,10AH-NAPHTHO[2,3-B]PYRAN-5,10-DIONE
(3R,4AR,10AS)-3,4A-DICHLORO-10A-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-6,8-DIHYDROXY-2,2-DIMETHYL-3H,4H-NAPHTHO[2,3-B]PYRAN-5,10-DIONE
2H-Naphtho(2,3-b)pyran-5,10-dione, 3,4,4a,10a-tetrahydro-3,4a-dichloro-10a-(3,7-dimethyl-2,6-octadienyl)-6,8-dihydroxy-2,2-dimethyl-
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 642.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 342.4±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 7.94
ACD/BCF (pH 5.5): 598890.06
ACD/KOC (pH 5.5): 441252.97
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 21412.91
ACD/KOC (pH 7.4): 15776.70
Polar Surface Area: 84 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 366.6±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-015  (Modified Grain method)
    Subcooled liquid VP: 2.14E-012 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):  0.01012
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.682E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -12.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3583
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2117  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5168  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0616
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8139
 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):  2.85E-010 Pa (2.14E-012 mm Hg)
  Log Koa (Koawin est  ): 19.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  5.45E+006 
   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 = 384.9675 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.005 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  5.077E+004
      Log Koc:  4.706 

 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 = 3.463 (BCF = 2904)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.681E+011  hours   (1.534E+010 days)
    Half-Life from Model Lake : 4.015E+012  hours   (1.673E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.000719        0.216        1000       
   Water     0.975           4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  52.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

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