ChemSpider 2D Image | 2-Bromo-N-propylbenzamide | C10H12BrNO

2-Bromo-N-propylbenzamide

  • Molecular FormulaC10H12BrNO
  • Average mass242.112 Da
  • Monoisotopic mass241.010223 Da
  • ChemSpider ID3842657

More details:

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

2-Brom-N-propylbenzamid [German] [ACD/IUPAC Name]
2-Bromo-N-propylbenzamide [ACD/IUPAC Name]
2-Bromo-N-propylbenzamide [French] [ACD/IUPAC Name]
346695-08-7 [RN]
Benzamide, 2-bromo-N-propyl- [ACD/Index Name]
MFCD01212206 [MDL number]
n-propyl 2-bromobenzamide
(2-bromophenyl)-N-propylcarboxamide
[346695-08-7] [RN]
2-bromo-N1-propylbenzamide
More...

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

TimTec1_003062 [DBID]
ZINC04676198 [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: 342.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.2±23.2 °C
    Index of Refraction: 1.548
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.36
    ACD/KOC (pH 5.5): 491.11
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.36
    ACD/KOC (pH 7.4): 491.11
    Polar Surface Area: 29 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 179.0±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-006  (Modified Grain method)
    Subcooled liquid VP: 7.7E-005 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):  61.71
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.294E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -6.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.6420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4174
   Biowin6 (MITI Non-Linear Model):   0.3281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1411
 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):  0.0103 Pa (7.7E-005 mm Hg)
  Log Koa (Koawin est  ): 9.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  0.00212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6452 E-12 cm3/molecule-sec
      Half-Life =     0.846 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  421
      Log Koc:  2.624 

 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 = 1.669 (BCF = 46.63)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.672E+005  hours   (1.113E+004 days)
    Half-Life from Model Lake : 2.915E+006  hours   (1.214E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0252          20.3         1000       
   Water     12.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.348           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement