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Search term: GLNSGIZGIVNPCR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,7,9,11-Tetrahydroxy-13,13-dimethyl-3-pentyl-6,13-dihydrobenzo[a]tetracen-8(5H)-one | C29H30O5

1,7,9,11-Tetrahydroxy-13,13-dimethyl-3-pentyl-6,13-dihydrobenzo[a]tetracen-8(5H)-one

  • Molecular FormulaC29H30O5
  • Average mass458.546 Da
  • Monoisotopic mass458.209320 Da
  • ChemSpider ID170881

More details:

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

1,7,9,11-Tetrahydroxy-13,13-dimethyl-3-pentyl-6,13-dihydrobenzo[a]tetracen-8(5H)-on [German] [ACD/IUPAC Name]
1,7,9,11-Tetrahydroxy-13,13-dimethyl-3-pentyl-6,13-dihydrobenzo[a]tetracen-8(5H)-one [ACD/IUPAC Name]
1,7,9,11-Tétrahydroxy-13,13-diméthyl-3-pentyl-6,13-dihydrobenzo[a]tétracén-8(5H)-one [French] [ACD/IUPAC Name]
Benzo[a]naphthacen-8(5H)-one, 6,13-dihydro-1,7,9,11-tetrahydroxy-13,13-dimethyl-3-pentyl- [ACD/Index Name]
150151-89-6 [RN]
6,13-Dihydro-13,13-dimethyl-3-pentyl-1,7,9,11-tetrahydroxybenzo(a)naphthacen-8(5H)-one
Benastatin D
Benzo(a)naphthacen-8(5H)-one, 6,13-dihydro-13,13-dimethyl-3-pentyl-1,7,9,11-tetrahydroxy-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 720.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 403.7±29.4 °C
Index of Refraction: 1.663
Molar Refractivity: 131.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.56
ACD/LogD (pH 5.5): 8.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1592128.88
ACD/LogD (pH 7.4): 7.78
ACD/BCF (pH 7.4): 254786.88
ACD/KOC (pH 7.4): 120837.16
Polar Surface Area: 98 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 353.7±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) =  9.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-018  (Modified Grain method)
    Subcooled liquid VP: 5.17E-015 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):  4.539e-006
       log Kow used: 9.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5465e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.630E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.29  (KowWin est)
  Log Kaw used:  -14.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0878
   Biowin2 (Non-Linear Model)     :   0.8221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1863
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8881
 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):  6.89E-013 Pa (5.17E-015 mm Hg)
  Log Koa (Koawin est  ): 24.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E+006 
       Octanol/air (Koa) model:  3.21E+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 = 208.4832 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.125E+007
      Log Koc:  7.960 

 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 = 0.835 (BCF = 6.842)
       log Kow used: 9.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.444E+013  hours   (1.435E+012 days)
    Half-Life from Model Lake : 3.758E+014  hours   (1.566E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0126          1.23         1000       
   Water     1.8             900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 3.37e+003 hr

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