ChemSpider 2D Image | 3-(2-Bromo-4,5-diethoxybenzyl)-1,3-diazaspiro[4.4]nonane-2,4-dione | C18H23BrN2O4

3-(2-Bromo-4,5-diethoxybenzyl)-1,3-diazaspiro[4.4]nonane-2,4-dione

  • Molecular FormulaC18H23BrN2O4
  • Average mass411.290 Da
  • Monoisotopic mass410.084106 Da
  • ChemSpider ID5944185

More details:

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

1,3-Diazaspiro[4.4]nonane-2,4-dione, 3-[(2-bromo-4,5-diethoxyphenyl)methyl]- [ACD/Index Name]
3-(2-Brom-4,5-diethoxybenzyl)-1,3-diazaspiro[4.4]nonan-2,4-dion [German] [ACD/IUPAC Name]
3-(2-Bromo-4,5-diethoxybenzyl)-1,3-diazaspiro[4.4]nonane-2,4-dione [ACD/IUPAC Name]
3-(2-Bromo-4,5-diéthoxybenzyl)-1,3-diazaspiro[4.4]nonane-2,4-dione [French] [ACD/IUPAC Name]

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

ZINC05315924 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.50
ACD/KOC (pH 5.5): 1301.43
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.22
ACD/KOC (pH 7.4): 1299.10
Polar Surface Area: 68 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 281.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 7.75E-010 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):  0.9353
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5213
   Biowin2 (Non-Linear Model)     :   0.1498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8259  (months      )
   Biowin4 (Primary Survey Model) :   3.1016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2527
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0725
 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):  1.03E-007 Pa (7.75E-010 mm Hg)
  Log Koa (Koawin est  ): 14.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29 
       Octanol/air (Koa) model:  68.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9857 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5466
      Log Koc:  3.738 

 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 = 2.406 (BCF = 254.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+009  hours   (5.286E+007 days)
    Half-Life from Model Lake : 1.384E+010  hours   (5.766E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00752         6.42         1000       
   Water     8.67            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.8             1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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