ChemSpider 2D Image | OXYNITIDINE | C21H17NO5

OXYNITIDINE

  • Molecular FormulaC21H17NO5
  • Average mass363.363 Da
  • Monoisotopic mass363.110687 Da
  • ChemSpider ID88090

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Featured data source



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

(1,3)Benzodioxolo(5,6-c)phenanthridin-13(12H)-one, 2,3-dimethoxy-12-methyl-
[1,3]Benzodioxolo[5,6-c]phenanthridin-13(12H)-one, 2,3-dimethoxy-12-methyl- [ACD/Index Name]
2,3-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-13(12H)-on [German] [ACD/IUPAC Name]
2,3-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-13(12H)-one [ACD/IUPAC Name]
2,3-Diméthoxy-12-méthyl[1,3]benzodioxolo[5,6-c]phénanthridin-13(12H)-one [French] [ACD/IUPAC Name]
548-31-2 [RN]
OXYNITIDINE
,5]benzo[1,2-c]phenanthridin-13-one
1WH82UJD2G
2,3-Dimethoxy-12-methyl-12H-[1,3]dioxolo-'[4',5':4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 135066 [DBID]
NSC135066 [DBID]
ZINC01721695 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.3±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.56
ACD/KOC (pH 5.5): 1389.37
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.56
ACD/KOC (pH 7.4): 1389.37
Polar Surface Area: 57 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 266.9±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-008 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):  19.14
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -14.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3123
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1095  (months      )
   Biowin4 (Primary Survey Model) :   3.8374  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6049
   Biowin6 (MITI Non-Linear Model):   0.2778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0928
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 16.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  2.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.8280 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.432E+004
      Log Koc:  4.647 

 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 = 1.490 (BCF = 30.91)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.27E+012  hours   (2.613E+011 days)
    Half-Life from Model Lake :  6.84E+013  hours   (2.85E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.21e-007       0.625        1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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