ChemSpider 2D Image | Coixol | C8H7NO3

Coixol

  • Molecular FormulaC8H7NO3
  • Average mass165.146 Da
  • Monoisotopic mass165.042587 Da
  • ChemSpider ID10317

More details:






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

2(3H)-Benzoxazolone, 6-methoxy- [ACD/Index Name]
532-91-2 [RN]
6-Methoxy-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
6-Methoxy-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
6-Méthoxy-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
6-Methoxy-2-benzoxazolinone
Coixol
MFCD00051726 [MDL number]
[532-91-2]
2(3H)-Benzoxazolone, 6-methoxy- (9CI)
More...

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

543551_ALDRICH [DBID]
AI3-30619 [DBID]
AIDS166239 [DBID]
AIDS-166239 [DBID]
CCRIS 4693 [DBID]
M0640_SIGMA [DBID]
ZINC00403022 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.24
ACD/KOC (pH 5.5): 157.51
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.88
ACD/KOC (pH 7.4): 150.61
Polar Surface Area: 48 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 126.1±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000104  (Modified Grain method)
    Subcooled liquid VP: 0.00051 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):  8607
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  813.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.626E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3976
   Biowin6 (MITI Non-Linear Model):   0.4699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.068 Pa (0.00051 mm Hg)
  Log Koa (Koawin est  ): 8.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E-005 
       Octanol/air (Koa) model:  2.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00159 
       Mackay model           :  0.00352 
       Octanol/air (Koa) model:  0.00237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1642 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.090 (BCF = 1.232)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.467E+005  hours   (1.445E+004 days)
    Half-Life from Model Lake : 3.783E+006  hours   (1.576E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0266          6.91         1000       
   Water     40.7            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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