ChemSpider 2D Image | 4-Hydroxy-6-methylpretetramide | C20H15NO7

4-Hydroxy-6-methylpretetramide

  • Molecular FormulaC20H15NO7
  • Average mass381.336 Da
  • Monoisotopic mass381.084839 Da
  • ChemSpider ID389906

More details:

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

1,3,4,10,11,12-Hexahydroxy-6-methyl-2-tetracencarboxamid [German] [ACD/IUPAC Name]
1,3,4,10,11,12-Hexahydroxy-6-methyl-2-tetracenecarboxamide [ACD/IUPAC Name]
1,3,4,10,11,12-Hexahydroxy-6-méthyl-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, 1,3,4,10,11,12-hexahydroxy-6-methyl- [ACD/Index Name]
4-Hydroxy-6-methylpretetramide
1,3,4,10,11,12-hexahydroxy-6-methyltetracene-2-carboxamide
2011-31-6 [RN]

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

C06628 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 829.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.7±3.0 kJ/mol
Flash Point: 455.3±34.3 °C
Index of Refraction: 1.948
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 45.67
ACD/KOC (pH 5.5): 426.58
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.14
Polar Surface Area: 164 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 121.1±3.0 dyne/cm
Molar Volume: 217.3±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-020  (Modified Grain method)
    Subcooled liquid VP: 5.45E-017 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):  1.241
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -27.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8684
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7663  (months      )
   Biowin4 (Primary Survey Model) :   2.9703  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1640
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0009
 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):  7.27E-015 Pa (5.45E-017 mm Hg)
  Log Koa (Koawin est  ): 31.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+008 
       Octanol/air (Koa) model:  4.06E+018 
   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 = 202.9760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  2.643E+006
      Log Koc:  6.422 

 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 = 1.984 (BCF = 96.47)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+026  hours   (1.042E+025 days)
    Half-Life from Model Lake : 2.729E+027  hours   (1.137E+026 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       9.31e-013       1.26         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement