ChemSpider 2D Image | 1-[(Aminooxy)methyl]-2,4-dichlorobenzene | C7H7Cl2NO

1-[(Aminooxy)methyl]-2,4-dichlorobenzene

  • Molecular FormulaC7H7Cl2NO
  • Average mass192.043 Da
  • Monoisotopic mass190.990463 Da
  • ChemSpider ID411289

More details:

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

1-[(Aminooxy)methyl]-2,4-dichlorbenzol [German] [ACD/IUPAC Name]
1-[(Aminooxy)methyl]-2,4-dichlorobenzene [ACD/IUPAC Name]
1-[(Aminooxy)méthyl]-2,4-dichlorobenzène [French] [ACD/IUPAC Name]
Hydroxylamine, O-[(2,4-dichlorophenyl)methyl]- [ACD/Index Name]
1-isopropenyl-4-methyl-benzene
1-Methyl-4-(1-methylethenyl)benzene
51572-93-1 [RN]
52370-40-8 [RN]
MFCD11594384
MFCD19105331 [MDL number]
More...

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

AIDS057929 [DBID]
AIDS-057929 [DBID]
ZINC03884000 [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: 306.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 138.9±25.1 °C
Index of Refraction: 1.576
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.49
ACD/KOC (pH 5.5): 516.64
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.91
ACD/KOC (pH 7.4): 521.58
Polar Surface Area: 35 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 139.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00574  (Modified Grain method)
    Subcooled liquid VP: 0.0133 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):  292.7
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1717.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.956E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -5.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2913
   Biowin2 (Non-Linear Model)     :   0.0230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2400  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1221
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2621
 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):  1.77 Pa (0.0133 mm Hg)
  Log Koa (Koawin est  ): 7.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-006 
       Octanol/air (Koa) model:  2.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-005 
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  0.0019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3437 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 1.297 (BCF = 19.82)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8272  hours   (344.7 days)
    Half-Life from Model Lake : 9.036E+004  hours   (3765 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           11.5         1000       
   Water     19.6            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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