ChemSpider 2D Image | LASSBio-881 | C23H27N3O6

LASSBio-881

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID17625417

More details:






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

1,3-Benzodioxole-5-carboxylic acid, 6-nitro-, 2-[[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl]hydrazide [ACD/Index Name]
LASSBio-881 [Wiki]
N'-{[3,5-Bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-yliden]methyl}-6-nitro-1,3-benzodioxol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-{[3,5-Bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methyl}-6-nitro-1,3-benzodioxole-5-carbohydrazide [ACD/IUPAC Name]
N'-{[3,5-Bis(2-méthyl-2-propanyl)-4-oxo-2,5-cyclohexadién-1-ylidène]méthyl}-6-nitro-1,3-benzodioxole-5-carbohydrazide [French] [ACD/IUPAC Name]
Unknown

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 570.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.0±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.18
ACD/KOC (pH 5.5): 1659.45
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.52
ACD/KOC (pH 7.4): 1647.00
Polar Surface Area: 122 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 335.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-013  (Modified Grain method)
    Subcooled liquid VP: 8.26E-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):  0.5733
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.366E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -17.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3446
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5382  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6580
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5264
 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):  1.1E-008 Pa (8.26E-011 mm Hg)
  Log Koa (Koawin est  ): 20.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  272 
       Octanol/air (Koa) model:  9.79E+007 
   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 = 136.9927 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  1960
      Log Koc:  3.292 

 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 = 2.070 (BCF = 117.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.048E+015  hours   (2.103E+014 days)
    Half-Life from Model Lake : 5.506E+016  hours   (2.294E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       8.19e-009       1.76         1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.661           3.89e+004    0          
     Persistence Time: 7.72e+003 hr




                    

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