ChemSpider 2D Image | (4R)-6'-Chloro-3'-methyl-1'H,2H,5H-spiro[imidazolidine-4,4'-quinazoline]-2,2',5(3'H)-trione | C11H9ClN4O3

(4R)-6'-Chloro-3'-methyl-1'H,2H,5H-spiro[imidazolidine-4,4'-quinazoline]-2,2',5(3'H)-trione

  • Molecular FormulaC11H9ClN4O3
  • Average mass280.667 Da
  • Monoisotopic mass280.036316 Da
  • ChemSpider ID153370

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-6'-Chlor-3'-methyl-1'H,2H,5H-spiro[imidazolidine-4,4'-quinazoline]-2,2',5(3'H)-trion [German] [ACD/IUPAC Name]
(4R)-6'-Chloro-3'-methyl-1'H,2H,5H-spiro[imidazolidine-4,4'-quinazoline]-2,2',5(3'H)-trione [ACD/IUPAC Name]
(4R)-6'-Chloro-3'-méthyl-1'H,2H,5H-spiro[imidazolidine-4,4'-quinazoline]-2,2',5(3'H)-trione [French] [ACD/IUPAC Name]
Spiro[imidazolidine-4,4'(1'H)-quinazoline]-2,2',5(3'H)-trione, 6'-chloro-3'-methyl-, (4R)- [ACD/Index Name]
(R)-6'-Chloro-3'-methylspiro(imidazolidine-4,4'(1'H)-quinazoline)-2,2',5(3'H)-trione
107583-21-1 [RN]
6'-chloro-3'-methylspiro(imidazolidine-4,4'(1'H)-quinazoline)-2,2',5(3'H)-trione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL292723/
Spiro(imidazolidine-4,4'(1'H)-quinazoline)-2,2',5(3'H)-trione, 6'-chloro-3'-methyl-, (R)-
Spiro-cimqat

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 60.12
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 57.68
Polar Surface Area: 91 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 83.5±5.0 dyne/cm
Molar Volume: 166.5±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-012  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  699.6
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.763E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -15.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3186
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1936  (months      )
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0352
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1871
 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):  5.49E-008 Pa (4.12E-010 mm Hg)
  Log Koa (Koawin est  ): 15.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.6 
       Octanol/air (Koa) model:  783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0704 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 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    :  102.7
      Log Koc:  2.011 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+014  hours   (4.758E+012 days)
    Half-Life from Model Lake : 1.246E+015  hours   (5.19E+013 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       3.51e-007       3.06         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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