ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide | C21H18ClNO6

N-(1,3-Benzodioxol-5-ylmethyl)-2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID4096142

More details:

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

2H-1-Benzopyran-3-acetamide, N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-7-methoxy-4-methyl-2-oxo- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(6-chlor-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-(6-chloro-7-méthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétamide [French] [ACD/IUPAC Name]
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
N-Benzo[1,3]dioxol-5-ylmethyl-2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetamide

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

ZINC04742921 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 673.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 360.9±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 383.72
ACD/KOC (pH 5.5): 2461.76
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 383.72
ACD/KOC (pH 7.4): 2461.76
Polar Surface Area: 83 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 300.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  32.99
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.974E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -12.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1887
   Biowin2 (Non-Linear Model)     :   0.0600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0842  (months      )
   Biowin4 (Primary Survey Model) :   3.5745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3041
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9373
 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):  6.35E-009 Pa (4.76E-011 mm Hg)
  Log Koa (Koawin est  ): 15.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  473 
       Octanol/air (Koa) model:  248 
   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 = 329.3589 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.382 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    98.364998 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     16.777 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    :  257.8
      Log Koc:  2.411 

 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 = 0.985 (BCF = 9.671)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.184E+011  hours   (1.327E+010 days)
    Half-Life from Model Lake : 3.473E+012  hours   (1.447E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.000752        0.206        1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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