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ChemSpider 2D Image | (2-Amino-5-methylphenyl)(3-chlorophenyl)methanone | C14H12ClNO

(2-Amino-5-methylphenyl)(3-chlorophenyl)methanone

  • Molecular FormulaC14H12ClNO
  • Average mass245.704 Da
  • Monoisotopic mass245.060745 Da
  • ChemSpider ID2137535

More details:






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

(2-Amino-5-methylphenyl)(3-chlorophenyl)methanone [ACD/IUPAC Name]
(2-Amino-5-méthylphényl)(3-chlorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Amino-5-methylphenyl)(3-chlorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, (2-amino-5-methylphenyl)(3-chlorophenyl)- [ACD/Index Name]
313266-37-4 [RN]
MFCD00436563

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

EU-0001562 [DBID]
ZINC04718306 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.9±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 360.76
ACD/KOC (pH 5.5): 2355.37
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.76
ACD/KOC (pH 7.4): 2355.39
Polar Surface Area: 43 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 198.1±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  6.041
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -7.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2759
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2173  (months      )
   Biowin4 (Primary Survey Model) :   3.1288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0464
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2757
 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):  0.00381 Pa (2.86E-005 mm Hg)
  Log Koa (Koawin est  ): 11.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000787 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0276 
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0070 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  780.9
      Log Koc:  2.893 

 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 = 1.721 (BCF = 52.58)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.636E+006  hours   (6.816E+004 days)
    Half-Life from Model Lake : 1.785E+007  hours   (7.436E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00253         2.12         1000       
   Water     8.38            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.38            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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