ChemSpider 2D Image | Zenarestat | C17H11BrClFN2O4

Zenarestat

  • Molecular FormulaC17H11BrClFN2O4
  • Average mass441.636 Da
  • Monoisotopic mass439.957458 Da
  • ChemSpider ID5522

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

(3-(4-bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydro-1(2H)-quinazolinyl)acetic acid
[3-(4-Brom-2-fluorbenzyl)-7-chlor-2,4-dioxo-3,4-dihydro-1(2H)-chinazolinyl]essigsäure [German] [ACD/IUPAC Name]
[3-(4-Bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydro-1(2H)-quinazolinyl]acetic acid [ACD/IUPAC Name]
[3-(4-bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydroquinazolin-1(2h)-yl]acetic acid
1(2H)-Quinazolineacetic acid, 3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-3,4-dihydro-2,4-dioxo- [ACD/Index Name]
112733-06-9 [RN]
180C9PJ8JT
Acide [3-(4-bromo-2-fluorobenzyl)-7-chloro-2,4-dioxo-3,4-dihydro-1(2H)-quinazolinyl]acétique [French] [ACD/IUPAC Name]
MFCD00865809
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6748 [DBID]
CI 1014 [DBID]
CI-1014 [DBID]
D03807 [DBID]
FK 366 [DBID]
Fk-366 [DBID]
FR 74366 [DBID]
FR-74366 [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: 624.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.4±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 12.04
ACD/KOC (pH 5.5): 65.89
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.49
Polar Surface Area: 78 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 254.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-013  (Modified Grain method)
    Subcooled liquid VP: 9.55E-011 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):  0.7271
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.222E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -12.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4928
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8383  (months      )
   Biowin4 (Primary Survey Model) :   3.2907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1872
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0667
 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):  1.27E-008 Pa (9.55E-011 mm Hg)
  Log Koa (Koawin est  ): 16.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  236 
       Octanol/air (Koa) model:  5.27E+003 
   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 =  18.0570 E-12 cm3/molecule-sec
      Half-Life =     0.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  178.1
      Log Koc:  2.251 

 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: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.239E+011  hours   (5.163E+009 days)
    Half-Life from Model Lake : 1.352E+012  hours   (5.632E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.000756        14.2         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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