ChemSpider 2D Image | 2,3-Dibromopropanal O-methyloxime | C4H7Br2NO

2,3-Dibromopropanal O-methyloxime

  • Molecular FormulaC4H7Br2NO
  • Average mass244.913 Da
  • Monoisotopic mass242.889420 Da
  • ChemSpider ID7863501

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-2,3-Dibrom-N-methoxy-1-propanimin [German] [ACD/IUPAC Name]
(1E)-2,3-Dibromo-N-methoxy-1-propanimine [ACD/IUPAC Name]
(1E)-2,3-Dibromo-N-méthoxy-1-propanimine [French] [ACD/IUPAC Name]
2,3-Dibromopropanal O-methyloxime
Propanal, 2,3-dibromo-, O-methyloxime
Propanal, 2,3-dibromo-, O-methyloxime, (1E)- [ACD/Index Name]
113996-88-6 [RN]
2,3-Dbamo
2,3-Dibromoacrolein O-methyloxime

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

Density: 1.9±0.1 g/cm3
Boiling Point: 211.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 81.9±30.1 °C
Index of Refraction: 1.523
Molar Refractivity: 40.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.93
ACD/KOC (pH 5.5): 306.95
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.93
ACD/KOC (pH 7.4): 306.95
Polar Surface Area: 22 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 132.0±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.189  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3371
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -2.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5386
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1255
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1690
 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):  23.2 Pa (0.174 mm Hg)
  Log Koa (Koawin est  ): 3.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  1.89E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-006 
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  1.51E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3445 E-12 cm3/molecule-sec
      Half-Life =     7.955 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445
      Log Koc:  2.648 

 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 = 0.088 (BCF = 1.226)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       29.2  hours   (1.216 days)
    Half-Life from Model Lake :      449.7  hours   (18.74 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.14            191          1000       
   Water     47.2            900          1000       
   Soil      45.6            1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 504 hr

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