ChemSpider 2D Image | (E)-3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one | C11H12N2O3

(E)-3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one

  • Molecular FormulaC11H12N2O3
  • Average mass220.225 Da
  • Monoisotopic mass220.084793 Da
  • ChemSpider ID1217727
  • Double-bond stereo - Double-bond stereo


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

(2E)-3-(Dimethylamino)-1-(4-nitrophenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(Dimethylamino)-1-(4-nitrophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(Diméthylamino)-1-(4-nitrophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(E)-3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one
2-Propen-1-one, 3-(dimethylamino)-1-(4-nitrophenyl)-, (2E)- [ACD/Index Name]
68760-11-2 [RN]
(2E)-3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one
(E)-3-(dimethylamino)-1-(4-ni trophenyl)prop-2-en-1-one
[68760-11-2] [RN]
[78089-99-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01388174 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 357.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 170.0±27.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 60.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.15
    ACD/KOC (pH 5.5): 199.18
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.12
    ACD/KOC (pH 7.4): 231.39
    Polar Surface Area: 66 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 183.2±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) =  0.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  337.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  112.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.57E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000261 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):  2.1e+004
           log Kow used: 0.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  37168 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.12E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.926E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.97  (KowWin est)
      Log Kaw used:  -9.062  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.032
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1392
       Biowin2 (Non-Linear Model)     :   0.0050
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2656  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1114  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0517
       Biowin6 (MITI Non-Linear Model):   0.0035
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5326
     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):  0.0348 Pa (0.000261 mm Hg)
      Log Koa (Koawin est  ): 10.032
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.62E-005 
           Octanol/air (Koa) model:  0.00264 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0031 
           Mackay model           :  0.00685 
           Octanol/air (Koa) model:  0.175 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  80.5289 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  82.1249 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.594 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.00498 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  229.6
          Log Koc:  2.361 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.098E+007  hours   (1.708E+006 days)
        Half-Life from Model Lake : 4.471E+008  hours   (1.863E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       0.000276        3.16         1000       
       Water     41              900          1000       
       Soil      58.9            1.8e+003     1000       
       Sediment  0.086           8.1e+003     0          
         Persistence Time: 1.05e+003 hr
    
    
    
    
                        

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