ChemSpider 2D Image | 1-[(2,6-Dichlorobenzyl)oxy]-3-[(methoxyamino)methylene]urea | C10H11Cl2N3O3

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

  • Molecular FormulaC10H11Cl2N3O3
  • Average mass292.119 Da
  • Monoisotopic mass291.017761 Da
  • ChemSpider ID3035626

More details:

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

1-[(2,6-Dichlorbenzyl)oxy]-3-[(methoxyamino)methylen]harnstoff [German] [ACD/IUPAC Name]
1-[(2,6-Dichlorobenzyl)oxy]-3-[(methoxyamino)methylene]urea [ACD/IUPAC Name]
1-[(2,6-Dichlorobenzyl)oxy]-3-[(méthoxyamino)méthylène]urée [French] [ACD/IUPAC Name]
Urea, N-[(2,6-dichlorophenyl)methoxy]-N'-[(methoxyamino)methylene]- [ACD/Index Name]
1-[(2,6-Dichlorophenyl)methoxy]-3-(methoxyiminomethyl)urea
1-[(2,6-dichlorophenyl)methoxy]-3-[(1E)-(methoxyimino)methyl]urea
338395-28-1 [RN]
MFCD00139683 [MDL number]
N-[(2,6-dichlorobenzyl)oxy]-N-[(methoxyimino)methyl]urea

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

MLS000539516 [DBID]
SMR000125174 [DBID]
ZINC04090002 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.569
    Molar Refractivity: 67.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.50
    ACD/KOC (pH 5.5): 392.40
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.50
    ACD/KOC (pH 7.4): 392.40
    Polar Surface Area: 72 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 207.3±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  547.6
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.861E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -8.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2436
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1404  (months      )
   Biowin4 (Primary Survey Model) :   3.0956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2259
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5075
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.00807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4101 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.25E+005
      Log Koc:  5.097 

 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 = 0.559 (BCF = 3.623)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.079E+007  hours   (1.283E+006 days)
    Half-Life from Model Lake : 3.359E+008  hours   (1.4E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000357        3.08         1000       
   Water     31.5            1.44e+003    1000       
   Soil      68.4            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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