ChemSpider 2D Image | 1'-[(4-Benzyl-1-piperazinyl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one | C24H28N4O6

1'-[(4-Benzyl-1-piperazinyl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one

  • Molecular FormulaC24H28N4O6
  • Average mass468.502 Da
  • Monoisotopic mass468.200897 Da
  • ChemSpider ID1073421

More details:

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

1'-[(4-Benzyl-1-piperazinyl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-on [German] [ACD/IUPAC Name]
1'-[(4-Benzyl-1-piperazinyl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one [ACD/IUPAC Name]
1'-[(4-Benzyl-1-pipérazinyl)méthyl]-5-(hydroxyméthyl)-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one [French] [ACD/IUPAC Name]
Spiro[1,3-dioxane-2,3'-[3H]indol]-2'(1'H)-one, 5-(hydroxymethyl)-5-nitro-1'-[[4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
1'-[(4-benzylpiperazin-1-yl)methyl]-5-(hydroxymethyl)-5-nitrospiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
5-(hydroxymethyl)-5-nitro-7-{[4-benzylpiperazinyl]methyl}spiro[1,3-dioxane-2,3'-indoline]-8-one

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

A2538/0107992 [DBID]
ChemDiv1_018270 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 717.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.7±32.9 °C
Index of Refraction: 1.682
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 4.46
ACD/KOC (pH 5.5): 47.35
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 55.54
ACD/KOC (pH 7.4): 589.78
Polar Surface Area: 111 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 326.7±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-017  (Modified Grain method)
    Subcooled liquid VP: 8.21E-015 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):  30.64
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.735e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -21.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4516
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3404  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6092  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1900
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2478
 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):  1.09E-012 Pa (8.21E-015 mm Hg)
  Log Koa (Koawin est  ): 21.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+006 
       Octanol/air (Koa) model:  3.15E+008 
   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 = 241.0994 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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    :  175.6
      Log Koc:  2.245 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.387E+019  hours   (3.911E+018 days)
    Half-Life from Model Lake : 1.024E+021  hours   (4.267E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.59e-008       1.06         1000       
   Water     53.4            4.32e+003    1000       
   Soil      46.5            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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