ChemSpider 2D Image | 2-Bromo-N-phenylpropanamide | C9H10BrNO

2-Bromo-N-phenylpropanamide

  • Molecular FormulaC9H10BrNO
  • Average mass228.086 Da
  • Monoisotopic mass226.994568 Da
  • ChemSpider ID89536

More details:

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

2-Bromopropanilide
2-Brom-N-phenylpropanamid [German] [ACD/IUPAC Name]
2-Bromo-N-phenylpropanamide [ACD/IUPAC Name]
2-Bromo-N-phénylpropanamide [French] [ACD/IUPAC Name]
2-Bromo-N-phenylpropionamide [ACD/IUPAC Name]
42308-20-3 [RN]
94347-34-9 [RN]
EY1&VMR [WLN]
Propanamide, 2-bromo-N-phenyl- [ACD/Index Name]
(±)-N-Phenyl-2-bromopropionamide
More...

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

365394_ALDRICH [DBID]
CCRIS 1818 [DBID]
MFCD00012228 [DBID]
NSC 179502 [DBID]
NSC179502 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 353.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.5±23.2 °C
Index of Refraction: 1.609
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.21
ACD/KOC (pH 5.5): 277.79
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.21
ACD/KOC (pH 7.4): 277.79
Polar Surface Area: 29 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 152.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  422.5
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -7.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9310
   Biowin2 (Non-Linear Model)     :   0.4544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7644  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2478
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1229
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 9.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.000984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.073 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2455 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.2
      Log Koc:  2.065 

 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 = 0.984 (BCF = 9.64)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.367E+005  hours   (3.903E+004 days)
    Half-Life from Model Lake : 1.022E+007  hours   (4.258E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00846         19.4         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0985          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement