ChemSpider 2D Image | 2-Chloro-3-[(2-methoxy-5-nitrobenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one | C21H18ClNO6

2-Chloro-3-[(2-methoxy-5-nitrobenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID1102573

More details:






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

2-Chlor-3-[(2-methoxy-5-nitrobenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
2-Chloro-3-[(2-methoxy-5-nitrobenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
2-Chloro-3-[(2-méthoxy-5-nitrobenzyl)oxy]-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 2-chloro-7,8,9,10-tetrahydro-3-[(2-methoxy-5-nitrophenyl)methoxy]- [ACD/Index Name]
2-Chloro-3-(2-methoxy-5-nitro-benzyloxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
2-chloro-3-[(2-methoxy-5-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one
2-chloro-3-[(2-methoxy-5-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
431057-30-6 [RN]
C21H18ClNO6
MFCD03029579

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

ZINC01143003 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.2±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6386.90
ACD/KOC (pH 5.5): 18425.47
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6386.90
ACD/KOC (pH 7.4): 18425.47
Polar Surface Area: 91 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 288.7±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.02133
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5001
   Biowin2 (Non-Linear Model)     :   0.7606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9280  (months      )
   Biowin4 (Primary Survey Model) :   3.3573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0925
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 14.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0128 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.46E+004
      Log Koc:  4.649 

 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 = 3.510 (BCF = 3232)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+008  hours   (4.522E+006 days)
    Half-Life from Model Lake : 1.184E+009  hours   (4.934E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.000426        0.0255       1000       
   Water     5.63            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  45.6            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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