ChemSpider 2D Image | dulozafone | C20H22Cl2N2O4

dulozafone

  • Molecular FormulaC20H22Cl2N2O4
  • Average mass425.306 Da
  • Monoisotopic mass424.095673 Da
  • ChemSpider ID64287

More details:






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

2-(Bis(2-hydroxyethyl)amino)-4'-chloro-2'-(o-chlorobenzoyl)-N-methylacetanilide
5813
75616-02-3 [RN]
Acetamide, 2-[bis(2-hydroxyethyl)amino]-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N-methyl- [ACD/Index Name]
BK2633656Q
dulozafona [Spanish] [INN]
dulozafone [INN]
dulozafone [French] [INN]
dulozafonum [Latin] [INN]
N-(4-Chloro-2-(2-chlorobenzoyl)phenyl)-N2,N2-bis(2-hydroxyethyl)-N-methylglycinamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 629.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 334.4±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 5.79
ACD/KOC (pH 5.5): 68.95
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.24
ACD/KOC (pH 7.4): 479.16
Polar Surface Area: 81 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 311.4±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-016  (Modified Grain method)
    Subcooled liquid VP: 1.95E-013 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):  9.408
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -16.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5094
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8345  (months      )
   Biowin4 (Primary Survey Model) :   3.0575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2460
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3552
 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):  2.6E-011 Pa (1.95E-013 mm Hg)
  Log Koa (Koawin est  ): 19.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  5.92E+006 
   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 = 107.3172 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.196 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    :  23.35
      Log Koc:  1.368 

 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 = -0.067 (BCF = 0.8576)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+015  hours   (8.615E+013 days)
    Half-Life from Model Lake : 2.256E+016  hours   (9.398E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       2.38e-005       2.39         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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