ChemSpider 2D Image | (4Z)-4-[3-Bromo-4-(dimethylamino)benzylidene]-1-(4-bromophenyl)-3,5-pyrazolidinedione | C18H15Br2N3O2

(4Z)-4-[3-Bromo-4-(dimethylamino)benzylidene]-1-(4-bromophenyl)-3,5-pyrazolidinedione

  • Molecular FormulaC18H15Br2N3O2
  • Average mass465.139 Da
  • Monoisotopic mass462.953094 Da
  • ChemSpider ID936812

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-[3-Brom-4-(dimethylamino)benzyliden]-1-(4-bromphenyl)-3,5-pyrazolidindion [German] [ACD/IUPAC Name]
(4Z)-4-[3-Bromo-4-(dimethylamino)benzylidene]-1-(4-bromophenyl)-3,5-pyrazolidinedione [ACD/IUPAC Name]
(4Z)-4-[3-Bromo-4-(diméthylamino)benzylidène]-1-(4-bromophényl)-3,5-pyrazolidinedione [French] [ACD/IUPAC Name]
3,5-Pyrazolidinedione, 4-[[3-bromo-4-(dimethylamino)phenyl]methylene]-1-(4-bromophenyl)-, (4Z)- [ACD/Index Name]
(4Z)-4-[3-bromo-4-(dimethylamino)benzylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione

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

BAS 00718029 [DBID]
ZINC00822703 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 601.95
ACD/KOC (pH 5.5): 3394.55
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 519.60
ACD/KOC (pH 7.4): 2930.16
Polar Surface Area: 53 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 271.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-013  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  0.452
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.250E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1002
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6445  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5816  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7314
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1394
 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):  1.13E-008 Pa (8.47E-011 mm Hg)
  Log Koa (Koawin est  ): 16.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  266 
       Octanol/air (Koa) model:  3.99E+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 = 121.8889 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.92E+004
      Log Koc:  4.283 

 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 = 2.386 (BCF = 243)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.2E+010  hours   (3.416E+009 days)
    Half-Life from Model Lake : 8.945E+011  hours   (3.727E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000465        1.81         1000       
   Water     4.1             4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.81            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

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