Found 254 results

Search term: MF = 'C_{10}H_{8}Cl_{2}N_{2}O_{3}'
ChemSpider 2D Image | (2E)-4-[(4-Amino-3,5-dichlorophenyl)amino]-4-oxo-2-butenoic acid | C10H8Cl2N2O3

(2E)-4-[(4-Amino-3,5-dichlorophenyl)amino]-4-oxo-2-butenoic acid

  • Molecular FormulaC10H8Cl2N2O3
  • Average mass275.088 Da
  • Monoisotopic mass273.991211 Da
  • ChemSpider ID585807

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-[(4-Amino-3,5-dichlorophenyl)amino]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[(4-Amino-3,5-dichlorphenyl)amino]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(4-amino-3,5-dichlorophenyl)amino]-4-oxo-, (2E)- [ACD/Index Name]
Acide (2E)-4-[(4-amino-3,5-dichlorophényl)amino]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-4-[(4-amino-3,5-dichlorophenyl)amino]-4-oxobut-2-enoic acid
(E)-4-(4-AMINO-3,5-DICHLOROANILINO)-4-OXOBUT-2-ENOIC ACID

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

A2253/0094929 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 514.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.8±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 73.2±3.0 dyne/cm
Molar Volume: 170.0±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-010  (Modified Grain method)
    Subcooled liquid VP: 7.15E-008 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):  318.4
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1343.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -15.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3008
   Biowin2 (Non-Linear Model)     :   0.0293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0850
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9653
 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):  9.53E-006 Pa (7.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  2.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0134 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  42.9444 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.055 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.989 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): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.4
      Log Koc:  1.483 

 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: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.281E+014  hours   (1.367E+013 days)
    Half-Life from Model Lake : 3.579E+015  hours   (1.491E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       5e-010          5.99         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement