ChemSpider 2D Image | 2-(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4-dimethoxybenzyl)acetamide | C22H22ClNO6

2-(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4-dimethoxybenzyl)acetamide

  • Molecular FormulaC22H22ClNO6
  • Average mass431.866 Da
  • Monoisotopic mass431.113556 Da
  • ChemSpider ID4096114

More details:

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

2-(6-Chlor-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4-dimethoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4-dimethoxybenzyl)acetamide [ACD/IUPAC Name]
2-(6-Chloro-7-méthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)-N-(3,4-diméthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, 6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-4-methyl-2-oxo- [ACD/Index Name]
2-(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4-dimethoxy-benzyl)-acetamide
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
853897-02-6 [RN]
D144-0899

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

NCGC00116134-01 [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: 661.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.7±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 356.30
ACD/KOC (pH 5.5): 2334.50
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 356.30
ACD/KOC (pH 7.4): 2334.50
Polar Surface Area: 83 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 337.7±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-014  (Modified Grain method)
    Subcooled liquid VP: 3.45E-011 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):  3.902
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -14.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1396
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9498  (months      )
   Biowin4 (Primary Survey Model) :   3.7251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5260
   Biowin6 (MITI Non-Linear Model):   0.1326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2049
 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):  4.6E-009 Pa (3.45E-011 mm Hg)
  Log Koa (Koawin est  ): 17.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  652 
       Octanol/air (Koa) model:  1.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4636 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.422E+004
      Log Koc:  4.734 

 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 = 1.731 (BCF = 53.8)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.726E+013  hours   (7.191E+011 days)
    Half-Life from Model Lake : 1.883E+014  hours   (7.845E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       1.65e-005       0.276        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.371           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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