ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide | C19H20ClNO5

N-(1,3-Benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide

  • Molecular FormulaC19H20ClNO5
  • Average mass377.819 Da
  • Monoisotopic mass377.102997 Da
  • ChemSpider ID1878760

More details:

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

Benzamide, N-1,3-benzodioxol-5-yl-3-chloro-5-ethoxy-4-propoxy- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-3-chlor-5-ethoxy-4-propoxybenzamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-3-chloro-5-éthoxy-4-propoxybenzamide [French] [ACD/IUPAC Name]

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

MLS000570681 [DBID]
SMR000150536 [DBID]
ZINC03402608 [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: 458.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 818.78
ACD/KOC (pH 5.5): 4234.92
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 818.73
ACD/KOC (pH 7.4): 4234.67
Polar Surface Area: 66 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 289.0±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-011  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  15.13
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -10.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1645
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9698  (months      )
   Biowin4 (Primary Survey Model) :   3.4775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3181
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9052
 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):  1.05E-006 Pa (7.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  7.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.4985 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.71
      Log Koc:  1.976 

 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 = 1.503 (BCF = 31.81)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.922E+009  hours   (8.01E+007 days)
    Half-Life from Model Lake : 2.097E+010  hours   (8.738E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000502        0.87         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.21            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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