ChemSpider 2D Image | 2-(Adamantan-1-yl)-1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]ethanone | C23H31N3O4

2-(Adamantan-1-yl)-1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC23H31N3O4
  • Average mass413.510 Da
  • Monoisotopic mass413.231445 Da
  • ChemSpider ID2242300

More details:

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

2-(Adamantan-1-yl)-1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1-[4-(4-méthoxy-2-nitrophényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
Ethanone, 1-[4-(4-methoxy-2-nitrophenyl)-1-piperazinyl]-2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantylacetyl)-4-(4-methoxy-2-nitrophenyl)piperazine
1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-2-(tricyclo[3.3.1.13,7]dec-1-yl)ethanone
2-Adamantan-1-yl-1-[4-(4-methoxy-2-nitro-phenyl)-piperazin-1-yl]-ethanone
piperazine, 1-(4-methoxy-2-nitrophenyl)-4-(tricyclo[3.3.1.13,7]dec-1-ylacetyl)-

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

MLS000583014 [DBID]
SMR000201045 [DBID]
ZINC04741152 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.4±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1739.96
ACD/KOC (pH 5.5): 7263.58
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1740.31
ACD/KOC (pH 7.4): 7265.04
Polar Surface Area: 79 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 330.1±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-011  (Modified Grain method)
    Subcooled liquid VP: 6.09E-009 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):  0.1019
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1985
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9839  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0919
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5986
 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):  8.12E-007 Pa (6.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6319 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.777E+004
      Log Koc:  4.943 

 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 = 2.910 (BCF = 813)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.361E+009  hours   (1.817E+008 days)
    Half-Life from Model Lake : 4.758E+010  hours   (1.982E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       9.09e-005       3.11         1000       
   Water     3.36            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  8.05            3.89e+004    0          
     Persistence Time: 8.82e+003 hr

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