ChemSpider 2D Image | N-(2,4-Dichlorophenyl)-N~2~-propyl-N~2~-[(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)acetyl]glycinamide | C25H26Cl2N2O4

N-(2,4-Dichlorophenyl)-N2-propyl-N2-[(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)acetyl]glycinamide

  • Molecular FormulaC25H26Cl2N2O4
  • Average mass489.391 Da
  • Monoisotopic mass488.126953 Da
  • ChemSpider ID10921246

More details:

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

Acetamide, N-[2-[(2,4-dichlorophenyl)amino]-2-oxoethyl]-N-propyl-2-[(6,7,8,9-tetrahydro-2-dibenzofuranyl)oxy]- [ACD/Index Name]
N-(2,4-Dichlorophenyl)-N2-propyl-N2-[(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)acetyl]glycinamide [ACD/IUPAC Name]
N-(2,4-Dichlorophényl)-N2-propyl-N2-[2-(6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yloxy)acétyl]glycinamide [French] [ACD/IUPAC Name]
N-(2,4-Dichlorphenyl)-N2-propyl-N2-[(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)acetyl]glycinamid [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 689.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 371.0±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12277.43
ACD/KOC (pH 5.5): 29415.16
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12275.64
ACD/KOC (pH 7.4): 29410.86
Polar Surface Area: 72 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 365.5±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-014  (Modified Grain method)
    Subcooled liquid VP: 8.88E-012 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):  0.007471
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -10.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7561
   Biowin2 (Non-Linear Model)     :   0.5552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0351
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9562
 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):  1.18E-009 Pa (8.88E-012 mm Hg)
  Log Koa (Koawin est  ): 15.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  879 
   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 =  48.7967 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.387E+005
      Log Koc:  5.731 

 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 = 2.846 (BCF = 701.7)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.664E+009  hours   (1.943E+008 days)
    Half-Life from Model Lake : 5.088E+010  hours   (2.12E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0246          5.26         1000       
   Water     4.52            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  8.96            3.89e+004    0          
     Persistence Time: 6.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement