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Search term: 1113-55-9 (Found by approved synonym)

ChemSpider 2D Image | UE3168680 | C3H6BrNO

UE3168680

  • Molecular FormulaC3H6BrNO
  • Average mass151.990 Da
  • Monoisotopic mass150.963272 Da
  • ChemSpider ID91356

More details:






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

1113-55-9 [RN]
2-Bromopropanamide [ACD/IUPAC Name]
2-Bromopropanamide [French] [ACD/IUPAC Name]
2-BROMOPROPANAMIDE, (2R)-
2-BROMOPROPANAMIDE, (2S)-
2-Bromopropionamide
2-Brompropanamid [German] [ACD/IUPAC Name]
5875-25-2 [RN]
Propanamide, 2-bromo- [ACD/Index Name]
UE3168680
More...

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

152RJL554H [DBID]
92W215G050 [DBID]
MFCD00012376 [DBID]
UNII:92W215G050 [DBID]
308595_ALDRICH [DBID]
3361UHG1AF [DBID]
BRN 1720244 [DBID]
CCRIS 1817 [DBID]
F9II0W9FEM [DBID]
NSC 402153 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 248.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.0±22.6 °C
Index of Refraction: 1.501
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.73
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.73
Polar Surface Area: 43 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 92.4±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0157  (Modified Grain method)
    Subcooled liquid VP: 0.0302 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):  8.612e+004
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7398e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.646E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8392
   Biowin2 (Non-Linear Model)     :   0.2887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8693  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4331
   Biowin6 (MITI Non-Linear Model):   0.1662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3819
 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):  4.03 Pa (0.0302 mm Hg)
  Log Koa (Koawin est  ): 7.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-007 
       Octanol/air (Koa) model:  2.99E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-005 
       Mackay model           :  5.96E-005 
       Octanol/air (Koa) model:  0.000239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8290 E-12 cm3/molecule-sec
      Half-Life =     3.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.5
      Log Koc:  1.218 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.221E+005  hours   (1.759E+004 days)
    Half-Life from Model Lake : 4.605E+006  hours   (1.919E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0399          90.7         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 579 hr




                    

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