ChemSpider 2D Image | 6-Chloro-7-[(2-methoxy-5-nitrobenzyl)oxy]-4-propyl-2H-chromen-2-one | C20H18ClNO6

6-Chloro-7-[(2-methoxy-5-nitrobenzyl)oxy]-4-propyl-2H-chromen-2-one

  • Molecular FormulaC20H18ClNO6
  • Average mass403.813 Da
  • Monoisotopic mass403.082275 Da
  • ChemSpider ID1109969

More details:

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

2H-1-Benzopyran-2-one, 6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propyl- [ACD/Index Name]
6-Chlor-7-[(2-methoxy-5-nitrobenzyl)oxy]-4-propyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Chloro-7-[(2-methoxy-5-nitrobenzyl)oxy]-4-propyl-2H-chromen-2-one [ACD/IUPAC Name]
6-Chloro-7-[(2-méthoxy-5-nitrobenzyl)oxy]-4-propyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
446279-19-2 [RN]
6-Chloro-7-(2-methoxy-5-nitro-benzyloxy)-4-propyl-chromen-2-one
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
MFCD03029747

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

ZINC01154726 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 597.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.3±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3497.12
    ACD/KOC (pH 5.5): 11972.43
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3497.12
    ACD/KOC (pH 7.4): 11972.43
    Polar Surface Area: 91 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 301.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.0304
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -9.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5058
   Biowin2 (Non-Linear Model)     :   0.7902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9546  (months      )
   Biowin4 (Primary Survey Model) :   3.3746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1548
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0825
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 14.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  88.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7690 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  3.415E+004
      Log Koc:  4.533 

 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 = 3.438 (BCF = 2742)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.4E+007  hours   (3.083E+006 days)
    Half-Life from Model Lake : 8.072E+008  hours   (3.363E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0119          1.46         1000       
   Water     5.4             1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

    Click to predict properties on the Chemicalize site


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