ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N'-hydroxypropanimidamide | C9H10Cl2N2O2

2-(2,4-Dichlorophenoxy)-N'-hydroxypropanimidamide

  • Molecular FormulaC9H10Cl2N2O2
  • Average mass249.094 Da
  • Monoisotopic mass248.011932 Da
  • ChemSpider ID2024680

More details:

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

2-(2,4-Dichlorophenoxy)-N'-hydroxypropanimidamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N'-hydroxypropanimidamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N'-hydroxypropanimidamid [German] [ACD/IUPAC Name]
Propanimidamide, 2-(2,4-dichlorophenoxy)-N'-hydroxy- [ACD/Index Name]
261511-07-3 [RN]
MFCD00207928
Propanimidamide, 2-(2,4-dichlorophenoxy)-N-hydroxy- (9CI)

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

Maybridge4_004245 [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: 420.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 207.8±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 30.87
ACD/KOC (pH 5.5): 396.56
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.95
ACD/KOC (pH 7.4): 423.28
Polar Surface Area: 68 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 172.0±7.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-007  (Modified Grain method)
    Subcooled liquid VP: 2.67E-006 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):  323.8
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  446.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.148E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -10.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3960
   Biowin2 (Non-Linear Model)     :   0.0902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1774  (months      )
   Biowin4 (Primary Survey Model) :   3.2348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1530
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3222
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  0.486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5563 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3981
      Log Koc:  3.600 

 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 = 0.985 (BCF = 9.657)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.838E+008  hours   (2.016E+007 days)
    Half-Life from Model Lake : 5.278E+009  hours   (2.199E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.68e-005       6.84         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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