ChemSpider 2D Image | 4,4,4-Trichloro-3-(methylamino)-1-(4-nitrophenyl)-1-butanone | C11H11Cl3N2O3

4,4,4-Trichloro-3-(methylamino)-1-(4-nitrophenyl)-1-butanone

  • Molecular FormulaC11H11Cl3N2O3
  • Average mass325.576 Da
  • Monoisotopic mass323.983521 Da
  • ChemSpider ID2969338

More details:






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

1-Butanone, 4,4,4-trichloro-3-(methylamino)-1-(4-nitrophenyl)- [ACD/Index Name]
4,4,4-Trichlor-3-(methylamino)-1-(4-nitrophenyl)-1-butanon [German] [ACD/IUPAC Name]
4,4,4-Trichloro-3-(methylamino)-1-(4-nitrophenyl)-1-butanone [ACD/IUPAC Name]
4,4,4-Trichloro-3-(méthylamino)-1-(4-nitrophényl)-1-butanone [French] [ACD/IUPAC Name]
4,4,4-trichloro-3-(methylamino)-1-(4-nitrophenyl)butan-1-one
4,4,4-Trichloro-3-methylamino-1-(4-nitro-phenyl)-butan-1-one
317335-57-2 [RN]
cid_3739292

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

CBDivE_005031 [DBID]
MLS000590271 [DBID]
SMR000217256 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 456.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.6±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 143.73
ACD/KOC (pH 5.5): 1162.17
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.59
ACD/KOC (pH 7.4): 1371.29
Polar Surface Area: 75 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 225.7±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  161.3
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  961.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.559E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -10.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0699
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5804  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1901
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5719
 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):  0.00315 Pa (2.36E-005 mm Hg)
  Log Koa (Koawin est  ): 13.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000953 
       Octanol/air (Koa) model:  5.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0333 
       Mackay model           :  0.0709 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1368 E-12 cm3/molecule-sec
      Half-Life =     1.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1410
      Log Koc:  3.149 

 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 = 0.578 (BCF = 3.783)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+009  hours   (6.541E+007 days)
    Half-Life from Model Lake : 1.712E+010  hours   (7.135E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.69e-006       36           1000       
   Water     8.95            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.66e+003 hr




                    

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