ChemSpider 2D Image | N-(4-BROMOPHENYL)MALEAMIC ACID | C10H8BrNO3

N-(4-BROMOPHENYL)MALEAMIC ACID

  • Molecular FormulaC10H8BrNO3
  • Average mass270.079 Da
  • Monoisotopic mass268.968750 Da
  • ChemSpider ID1267509

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-4-[(4-Bromophenyl)amino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-[(4-bromophenyl)amino]-4-oxobut-2-enoic acid
(2Z)-4-[(4-Bromphenyl)amino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(4-bromophenyl)amino]-4-oxo-, (2Z)- [ACD/Index Name]
36847-86-6 [RN]
Acide (2Z)-4-[(4-bromophényl)amino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
N-(4-BROMOPHENYL)MALEAMIC ACID
(2Z)-3-[(4-BROMOPHENYL)CARBAMOYL]PROP-2-ENOIC ACID
(Z)-4-(4-bromoanilino)-4-oxobut-2-enoic acid
2-butenoic acid, 4-[(4-bromophenyl)amino]-4-oxo-, (2Z)
More...

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

BAS 00124395 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 482.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.3±28.7 °C
Index of Refraction: 1.661
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 160.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  122.8
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2876.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.074E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.6964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7767  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4285
   Biowin6 (MITI Non-Linear Model):   0.2295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0738
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 15.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6554 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  20.5864 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    6.235 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): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.12
      Log Koc:  1.046 

 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: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.585E+011  hours   (6.605E+009 days)
    Half-Life from Model Lake : 1.729E+012  hours   (7.205E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       2.09e-007       12.5         1000       
   Water     18.5            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 755 hr

Click to predict properties on the Chemicalize site


Advertisement