ChemSpider 2D Image | noracronycine | C19H17NO3

noracronycine

  • Molecular FormulaC19H17NO3
  • Average mass307.343 Da
  • Monoisotopic mass307.120850 Da
  • ChemSpider ID4478346

More details:






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

13161-79-0 [RN]
3,12-Dihydro-6-hydroxy-3,3,12-trimethyl-7H-pyrano(2,3-c)acridin-7- -one
3,12-Dihydro-6-hydroxy-3,3,12-trimethyl-7H-pyrano(2,3-c)acridin-7-one
6-Hydroxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-on [German] [ACD/IUPAC Name]
6-Hydroxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one [ACD/IUPAC Name]
6-Hydroxy-3,3,12-triméthyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one [French] [ACD/IUPAC Name]
7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6-hydroxy-3,3,12-trimethyl-
7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6-hydroxy-3,3,12-trimethyl- [ACD/Index Name]
noracronycine
11-HYDROXY-2,2,5-TRIMETHYL-1-OXA-5-AZATETRAPHEN-10-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS011325 [DBID]
AIDS-011325 [DBID]
NCI60_000082 [DBID]
NSC 103005 [DBID]
NSC103005 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 270.8±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1206.90
ACD/KOC (pH 5.5): 5572.31
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 635.48
ACD/KOC (pH 7.4): 2934.04
Polar Surface Area: 50 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 241.6±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.81E-009 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):  29.29
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.420E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0302
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1819  (months      )
   Biowin4 (Primary Survey Model) :   3.0604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1136
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9304
 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):  3.75E-007 Pa (2.81E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.7249 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.608 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.400001 E-17 cm3/molecule-sec
      Half-Life =     0.260 Days (at 7E11 mol/cm3)
      Half-Life =      6.251 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.11
      Log Koc:  1.179 

 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 = 0.786 (BCF = 6.105)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.599E+009  hours   (6.661E+007 days)
    Half-Life from Model Lake : 1.744E+010  hours   (7.267E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00126         0.751        1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.286           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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