ChemSpider 2D Image | 2-(4-Chlorphenyl)-1,3-diazaspiro[4.4]non-1-en-4-on | C13H13ClN2O

2-(4-Chlorphenyl)-1,3-diazaspiro[4.4]non-1-en-4-on

  • Molecular FormulaC13H13ClN2O
  • Average mass248.708 Da
  • Monoisotopic mass248.071640 Da
  • ChemSpider ID20572147

More details:

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

1,3-Diazaspiro[4.4]non-1-en-4-one, 2-(4-chlorophenyl)- [ACD/Index Name]
2-(4-Chlorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one [ACD/IUPAC Name]
2-(4-Chloro-phenyl)-1,3-diaza-spiro[4.4]non-1-en-4-one
2-(4-Chlorophényl)-1,3-diazaspiro[4.4]non-1-én-4-one [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1,3-diazaspiro[4.4]non-1-en-4-on
2-(4-Chlorphenyl)-1,3-diazaspiro[4.4]non-1-en-4-on [German] [ACD/IUPAC Name]
904816-22-4 [RN]
atoms 17 bonds 19
MFCD07021265
MS-20181

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 66.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.51
ACD/KOC (pH 5.5): 373.20
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.52
ACD/KOC (pH 7.4): 373.35
Polar Surface Area: 41 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 177.7±7.0 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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-010  (Modified Grain method)
    Subcooled liquid VP: 7.55E-008 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):  13.12
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.377E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -7.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4729
   Biowin2 (Non-Linear Model)     :   0.1722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1766  (months      )
   Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2844
   Biowin6 (MITI Non-Linear Model):   0.1032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3301
 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):  1.01E-005 Pa (7.55E-008 mm Hg)
  Log Koa (Koawin est  ): 11.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.0452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6891 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.111E+004
      Log Koc:  4.046 

 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 = 2.242 (BCF = 174.7)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+006  hours   (4.382E+004 days)
    Half-Life from Model Lake : 1.147E+007  hours   (4.78E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.052           17.5         1000       
   Water     9.37            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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