ChemSpider 2D Image | DEHYDROARIPIPRAZOLE | C23H25Cl2N3O2

DEHYDROARIPIPRAZOLE

  • Molecular FormulaC23H25Cl2N3O2
  • Average mass446.370 Da
  • Monoisotopic mass445.132385 Da
  • ChemSpider ID8290042

More details:

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

129722-25-4 [RN]
2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]- [ACD/Index Name]
7-{4-[4-(2,3-Dichlorophényl)-1-pipérazinyl]butoxy}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-{4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy}-2(1H)-quinolinone [ACD/IUPAC Name]
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}quinolin-2-ol
7-{4-[4-(2,3-Dichlorphenyl)-1-piperazinyl]butoxy}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
DEHYDRO ARIPIPRAZOLE
DEHYDROARIPIPRAZOLE
MFCD00892073 [MDL number]
[129722-25-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2S514OZH3B [DBID]
UNII:2S514OZH3B [DBID]
UNII-2S514OZH3B [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: 654.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.6±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 119.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 73.28
    ACD/KOC (pH 5.5): 247.09
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2240.49
    ACD/KOC (pH 7.4): 7554.72
    Polar Surface Area: 45 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 348.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.7168
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.196E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -13.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3775
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2270  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4927  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3129
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9733
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  1.34E+005 
   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 = 379.4515 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.295 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 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    :  3.717E+004
      Log Koc:  4.570 

 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 = 2.312 (BCF = 205.2)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.389E+012  hours   (1.412E+011 days)
    Half-Life from Model Lake : 3.697E+013  hours   (1.54E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       7.56e-006       0.604        1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.03e+003 hr

    Click to predict properties on the Chemicalize site


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