Found 1 result

Search term: 6-methylpretetramide (Found by approved synonym)
ChemSpider 2D Image | 6-Methylpretetramide | C20H15NO6

6-Methylpretetramide

  • Molecular FormulaC20H15NO6
  • Average mass365.336 Da
  • Monoisotopic mass365.089935 Da
  • ChemSpider ID389907

More details:

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

1,3,10,11,12-Pentahydroxy-6-methyl-2-tetracencarboxamid [German] [ACD/IUPAC Name]
1,3,10,11,12-Pentahydroxy-6-methyl-2-tetracenecarboxamide [ACD/IUPAC Name]
1,3,10,11,12-Pentahydroxy-6-méthyl-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, 1,3,10,11,12-pentahydroxy-6-methyl- [ACD/Index Name]
6-Methylpretetramide
1,3,10,11,12-PENTAHYDROXY-6-METHYLTETRACENE-2-CARBOXAMIDE
2602-31-5 [RN]
6-methylpretetramid

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

C06629 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 817.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 448.0±34.3 °C
Index of Refraction: 1.914
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 80.78
ACD/KOC (pH 5.5): 524.63
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 144 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 108.1±3.0 dyne/cm
Molar Volume: 218.9±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-019  (Modified Grain method)
    Subcooled liquid VP: 6.65E-016 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):  0.6049
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.966E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -23.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7602
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7453  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1555
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1771
 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):  8.87E-014 Pa (6.65E-016 mm Hg)
  Log Koa (Koawin est  ): 27.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E+007 
       Octanol/air (Koa) model:  1.27E+015 
   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 = 202.8360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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    :  1.566E+006
      Log Koc:  6.195 

 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 = 2.354 (BCF = 226)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.543E+022  hours   (1.06E+021 days)
    Half-Life from Model Lake : 2.775E+023  hours   (1.156E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       2.31e-010       1.27         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement