ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide | C24H27NO6

N-(3,4-Dimethoxybenzyl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID4096211

More details:

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

2H-1-Benzopyran-3-propanamide, N-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-4,8-dimethyl-2-oxo- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-3-(7-méthoxy-4,8-diméthyl-2-oxo-2H-chromén-3-yl)propanamide [French] [ACD/IUPAC Name]
D144-1134
N-(3,4-Dimethoxy-benzyl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-propionamide
N-[(3,4-dimethoxyphenyl)methyl]-3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

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

NCGC00116260-01 [DBID]
ZINC04743529 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.4±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.48
ACD/KOC (pH 5.5): 2163.98
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.48
ACD/KOC (pH 7.4): 2163.98
Polar Surface Area: 83 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 358.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-014  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1.972
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3797
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0957  (months      )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6297
   Biowin6 (MITI Non-Linear Model):   0.3236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1485
 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):  3.51E-009 Pa (2.63E-011 mm Hg)
  Log Koa (Koawin est  ): 17.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  856 
       Octanol/air (Koa) model:  1.53E+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 = 126.8754 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.012 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    :  1.021E+005
      Log Koc:  5.009 

 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 = 2.034 (BCF = 108.2)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.688E+012  hours   (3.62E+011 days)
    Half-Life from Model Lake : 9.478E+013  hours   (3.949E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       4.17e-005       0.269        1000       
   Water     9.14            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.892           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement