ChemSpider 2D Image | R-95845 | C17H16Br2N2O2

R-95845

  • Molecular FormulaC17H16Br2N2O2
  • Average mass440.129 Da
  • Monoisotopic mass437.957825 Da
  • ChemSpider ID393550
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[(2-Acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide [ACD/IUPAC Name]
(2S)-2-[(2-Acétyl-5-méthylphényl)amino]-2-(2,6-dibromophényl)acétamide [French] [ACD/IUPAC Name]
(2S)-2-[(2-Acetyl-5-methylphenyl)amino]-2-(2,6-dibromphenyl)acetamid [German] [ACD/IUPAC Name]
163435-77-6 [RN]
Benzeneacetamide, α-[(2-acetyl-5-methylphenyl)amino]-2,6-dibromo-, (αS)- [ACD/Index Name]
R-95845
X1KA97Q99G
(2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE
AAA
BENZENEACETAMIDE, A-[(2-ACETYL-5-METHYLPHENYL)AMINO]-2,6-DIBROMO-,(AS)-
More...

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

AIDS021363 [DBID]
AIDS-021363 [DBID]
R 95845 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 593.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.7±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1653.66
ACD/KOC (pH 5.5): 7004.25
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1653.67
ACD/KOC (pH 7.4): 7004.26
Polar Surface Area: 72 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 267.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-011  (Modified Grain method)
    Subcooled liquid VP: 5.57E-009 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):  0.1052
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.180E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -13.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3552
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0956
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3923
 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):  7.43E-007 Pa (5.57E-009 mm Hg)
  Log Koa (Koawin est  ): 18.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04 
       Octanol/air (Koa) model:  1.57E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2166 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2569
      Log Koc:  3.410 

 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 = 2.259 (BCF = 181.6)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.768E+012  hours   (1.57E+011 days)
    Half-Life from Model Lake :  4.11E+013  hours   (1.713E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       1.14e-007       2.17         1000       
   Water     3.02            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  12.5            3.89e+004    0          
     Persistence Time: 9.3e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement