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Search term: MF = 'C_{11}H_{13}Cl_{2}N_{3}O_{2}'
ChemSpider 2D Image | 1-[(2,6-Dichlorobenzyl)oxy]-3-[(E)-(dimethylamino)methylene]urea | C11H13Cl2N3O2

1-[(2,6-Dichlorobenzyl)oxy]-3-[(E)-(dimethylamino)methylene]urea

  • Molecular FormulaC11H13Cl2N3O2
  • Average mass290.146 Da
  • Monoisotopic mass289.038483 Da
  • ChemSpider ID7910363

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(2,6-Dichlorbenzyl)oxy]-3-[(E)-(dimethylamino)methylen]harnstoff [German] [ACD/IUPAC Name]
1-[(2,6-Dichlorobenzyl)oxy]-3-[(E)-(dimethylamino)methylene]urea [ACD/IUPAC Name]
1-[(2,6-Dichlorobenzyl)oxy]-3-[(E)-(diméthylamino)méthylène]urée [French] [ACD/IUPAC Name]
Urea, N-[(2,6-dichlorophenyl)methoxy]-N'-[(1E)-(dimethylamino)methylene]- [ACD/Index Name]
(E)-N'-(2,6-Dichlorobenzyloxycarbamoyl)-N,N-dimethylformimidamide
1-[(2,6-dichlorophenyl)methoxy]-3-[(1E)-(dimethylamino)methylidene]urea
338395-27-0 [RN]
MFCD00139682 [MDL number]
N-[(2,6-dichlorobenzyl)oxy]-N-[(dimethylamino)methylene]urea

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.560
    Molar Refractivity: 71.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 31.93
    ACD/KOC (pH 5.5): 362.30
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 51.18
    ACD/KOC (pH 7.4): 580.82
    Polar Surface Area: 54 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 222.1±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-007  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  589.3
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2446
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1448  (months      )
   Biowin4 (Primary Survey Model) :   3.0984  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2196
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5871
 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):  0.000924 Pa (6.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.0742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9153 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.916E+004
      Log Koc:  4.772 

 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 = 0.541 (BCF = 3.472)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.087E+006  hours   (1.703E+005 days)
    Half-Life from Model Lake : 4.459E+007  hours   (1.858E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0024          2.89         1000       
   Water     32.3            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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