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ChemSpider 2D Image | 2-BROMOACETANILIDE | C8H8BrNO

2-BROMOACETANILIDE

  • Molecular FormulaC8H8BrNO
  • Average mass214.059 Da
  • Monoisotopic mass212.978912 Da
  • ChemSpider ID120188

More details:

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

2'-Bromoacetanilide
2-BROMOACETANILIDE
614-76-6 [RN]
Acetamide, N-(2-bromophenyl)- [ACD/Index Name]
MFCD00099252 [MDL number]
N-(2-Bromophenyl)acetamide [ACD/IUPAC Name]
N-(2-Bromophényl)acétamide [French] [ACD/IUPAC Name]
N-(2-Bromphenyl)acetamid [German] [ACD/IUPAC Name]
N1-(2-bromophenyl)acetamide
2�?Bromoacetanilide
More...

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

540633_ALDRICH [DBID]
AI-942/04429053 [DBID]
CCRIS 4693 [DBID]
SS-4190 [DBID]
ZINC00173186 [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: 346.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.5±23.2 °C
Index of Refraction: 1.612
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.69
ACD/KOC (pH 5.5): 261.02
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.69
ACD/KOC (pH 7.4): 261.02
Polar Surface Area: 29 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 138.7±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) =  1.43
    Log Kow (Exper. database match) =  1.34
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000277 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):  2653
       log Kow used: 1.34 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.631E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (exp database)
  Log Kaw used:  -6.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7454
   Biowin2 (Non-Linear Model)     :   0.7276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4020
   Biowin6 (MITI Non-Linear Model):   0.3173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  0.0369 Pa (0.000277 mm Hg)
  Log Koa (Koawin est  ): 8.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-005 
       Octanol/air (Koa) model:  5.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00293 
       Mackay model           :  0.00646 
       Octanol/air (Koa) model:  0.00426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6608 E-12 cm3/molecule-sec
      Half-Life =     2.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00469 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.01
      Log Koc:  1.799 

 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 = 0.332 (BCF = 2.147)
       log Kow used: 1.34 (expkow database)

 Volatilization from Water:
    Henry LC:  2.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+005  hours   (1.451E+004 days)
    Half-Life from Model Lake : 3.799E+006  hours   (1.583E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0295          70.1         1000       
   Water     35.9            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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