Found 283 results

Search term: MF = 'C_{22}H_{17}BrN_{4}O_{4}'
ChemSpider 2D Image | acetic acid, 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-methoxyphenoxy]- | C22H17BrN4O4

acetic acid, 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-methoxyphenoxy]-

  • Molecular FormulaC22H17BrN4O4
  • Average mass481.299 Da
  • Monoisotopic mass480.043304 Da
  • ChemSpider ID21261839

  • Double-bond stereo - Double-bond stereo

More details:

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

acetic acid, 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-methoxyphenoxy]-
(Z)-2-(4-((2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl)-2-bromo-6-methoxyphenoxy)acetic acid
[4-(2-Amino-3,7-dicyano-4,6-dimethyl-[1]pyrindin-5-ylidenemethyl)-2-bromo-6-methoxy-phenoxy]-acetic acid
{4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-methoxyphenoxy}acetic acid
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-methoxyphenoxy]acetic acid
578003-95-9 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 718.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.1±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 15.26
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 84.1±5.0 dyne/cm
Molar Volume: 297.1±5.0 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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.93E-012 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):  0.6089
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Allylic/Vinyl Nitriles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -20.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0249
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6592  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0851
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9728
 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):  2.57E-010 Pa (1.93E-012 mm Hg)
  Log Koa (Koawin est  ): 24.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+004 
       Octanol/air (Koa) model:  1.16E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8261 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   454.895966 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.628 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8255
      Log Koc:  3.917 

 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: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.195E+019  hours   (1.331E+018 days)
    Half-Life from Model Lake : 3.486E+020  hours   (1.452E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       6.57e-011       0.0595       1000       
   Water     4.17            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.33            3.89e+004    0          
     Persistence Time: 8.02e+003 hr

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