ChemSpider 2D Image | S-15535 | C21H24N2O2

S-15535

  • Molecular FormulaC21H24N2O2
  • Average mass336.427 Da
  • Monoisotopic mass336.183777 Da
  • ChemSpider ID117196

More details:






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

1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazin [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-indén-2-yl)pipérazine [French] [ACD/IUPAC Name]
146998-34-7 [RN]
Piperazine, 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)- [ACD/Index Name]
[3H]S-15535
1-(2,3-DIHYDRO-1,4-BENZODIOXIN-5-YL)-4-(2,3-DIHYDRO-1H-INDEN-2-YL)-PIPERAZINE
1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
1-(2,3-dihydro-1H-inden-2-yl)-4-(7,10-dioxabicyclo[4.4.0]deca-1,3,5-trien-5-yl)piperazine
1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-4-indan-2-yl-piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S-15535 [DBID] [Wiki]
S 15535 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 148.9±27.3 °C
Index of Refraction: 1.629
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 32.31
ACD/KOC (pH 5.5): 214.26
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 304.68
ACD/KOC (pH 7.4): 2020.28
Polar Surface Area: 25 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 273.9±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 5.33E-007 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):  34.2
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -10.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5500
   Biowin2 (Non-Linear Model)     :   0.3627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6801  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0090
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5498
 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):  7.11E-005 Pa (5.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  24.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.604 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.6915 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.538 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.334E+004
      Log Koc:  4.523 

 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 = 2.318 (BCF = 208.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.37E+008  hours   (2.237E+007 days)
    Half-Life from Model Lake : 5.858E+009  hours   (2.441E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.05e-005       0.751        1000       
   Water     4.14            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.43            3.89e+004    0          
     Persistence Time: 8.04e+003 hr




                    

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