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Search term: MF = 'C_{18}H_{17}Cl_{2}NO_{4}'
ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)butanamide | C18H17Cl2NO4

N-(1,3-Benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)butanamide

  • Molecular FormulaC18H17Cl2NO4
  • Average mass382.238 Da
  • Monoisotopic mass381.053467 Da
  • ChemSpider ID1421239

More details:

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

Butanamide, N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)butanamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-4-(2,4-dichlorophénoxy)butanamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-4-(2,4-dichlorphenoxy)butanamid [German] [ACD/IUPAC Name]
Butyramide, N-benzo[1,3]dioxol-5-ylmethyl-4-(2,4-dichlorophenoxy)-
N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-4-(2,4-dichlorophenoxy)butanamide
N-Benzo[1,3]dioxol-5-ylmethyl-4-(2,4-dichloro-phenoxy)-butyramide

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

A2890/0121752 [DBID]
ZINC02186166 [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: 598.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 315.9±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1165.34
ACD/KOC (pH 5.5): 5452.14
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1165.34
ACD/KOC (pH 7.4): 5452.14
Polar Surface Area: 57 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 281.2±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  7.274
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.618 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 :   1.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.995E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -10.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1519
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8116  (months      )
   Biowin4 (Primary Survey Model) :   3.2286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1727
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3957
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 13.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  6.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.5566 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.204 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  550.2
      Log Koc:  2.741 

 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 = 1.765 (BCF = 58.2)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.385E+008  hours   (3.077E+007 days)
    Half-Life from Model Lake : 8.056E+009  hours   (3.357E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000898        0.649        1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.413           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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