Found 282 results

Search term: MF = 'C_{17}H_{12}ClNO_{5}'
ChemSpider 2D Image | 3-Chloro-4-methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-one | C17H12ClNO5

3-Chloro-4-methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC17H12ClNO5
  • Average mass345.734 Da
  • Monoisotopic mass345.040405 Da
  • ChemSpider ID767945

More details:

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

2H-1-Benzopyran-2-one, 3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]- [ACD/Index Name]
3-Chlor-4-methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Chloro-4-methyl-7-[(4-nitrobenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
3-Chloro-4-méthyl-7-[(4-nitrobenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-CHLORO-4-METHYL-7-[(4-NITROPHENYL)METHOXY]-2H-CHROMEN-2-ONE
3-CHLORO-4-METHYL-7-[(4-NITROPHENYL)METHOXY]CHROMEN-2-ONE

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

ZINC00449405 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 555.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.6±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 86.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2217.22
ACD/KOC (pH 5.5): 8640.25
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2217.22
ACD/KOC (pH 7.4): 8640.25
Polar Surface Area: 81 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 237.7±5.0 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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-010  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  0.7519
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13969 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.757E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -8.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4726
   Biowin2 (Non-Linear Model)     :   0.5164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1744  (months      )
   Biowin4 (Primary Survey Model) :   3.4460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0383
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2023
 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):  7.08E-006 Pa (5.31E-008 mm Hg)
  Log Koa (Koawin est  ): 12.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  0.586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3746 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.628 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.346E+004
      Log Koc:  4.129 

 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 = 2.502 (BCF = 317.9)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.356E+006  hours   (3.065E+005 days)
    Half-Life from Model Lake : 8.024E+007  hours   (3.344E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0139          4.79         1000       
   Water     8.8             1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  3.89            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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