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Search term: SYDFJROJITYLTA (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 1'-[(2,6-Dichlorophenyl)acetyl]-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one | C21H24Cl2N2O2

1'-[(2,6-Dichlorophenyl)acetyl]-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one

  • Molecular FormulaC21H24Cl2N2O2
  • Average mass407.333 Da
  • Monoisotopic mass406.121490 Da
  • ChemSpider ID4028847

More details:






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

1'-[(2,6-Dichlorophenyl)acetyl]-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [ACD/IUPAC Name]
1'-[(2,6-Dichlorphenyl)acetyl]-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-on [German] [ACD/IUPAC Name]
1'-[2-(2,6-Dichlorophényl)acétyl]-5',6',7',8'-tétrahydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,2'(1'H)-quinazolin]-4'(3'H)-one, 1'-[2-(2,6-dichlorophenyl)acetyl]-5',6',7',8'-tetrahydro- [ACD/Index Name]

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

ZINC06082945 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.8±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2724.07
ACD/KOC (pH 5.5): 10012.08
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2724.07
ACD/KOC (pH 7.4): 10012.08
Polar Surface Area: 49 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 302.2±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-012  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  0.04954
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -7.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4798
   Biowin2 (Non-Linear Model)     :   0.0711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4904  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0200
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9266
 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):  6.2E-008 Pa (4.65E-010 mm Hg)
  Log Koa (Koawin est  ): 13.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.4 
       Octanol/air (Koa) model:  4.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6650 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.226 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  3.544E+005
      Log Koc:  5.549 

 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 = 3.579 (BCF = 3791)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.331E+006  hours   (9.711E+004 days)
    Half-Life from Model Lake : 2.543E+007  hours   (1.059E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.0114          2.03         1000       
   Water     2.53            4.32e+003    1000       
   Soil      58.4            8.64e+003    1000       
   Sediment  39.1            3.89e+004    0          
     Persistence Time: 7.63e+003 hr




                    

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