ChemSpider 2D Image | 2'-(1,3-Benzoxazol-2-ylamino)-7',7'-dimethyl-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one | C21H24N4O2

2'-(1,3-Benzoxazol-2-ylamino)-7',7'-dimethyl-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one

  • Molecular FormulaC21H24N4O2
  • Average mass364.441 Da
  • Monoisotopic mass364.189911 Da
  • ChemSpider ID1079147

More details:






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

2'-(1,3-Benzoxazol-2-ylamino)-7',7'-dimethyl-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-on [German] [ACD/IUPAC Name]
2'-(1,3-Benzoxazol-2-ylamino)-7',7'-dimethyl-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one [ACD/IUPAC Name]
2'-(1,3-Benzoxazol-2-ylamino)-7',7'-diméthyl-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one [French] [ACD/IUPAC Name]
Spiro[cyclopentane-1,4'(1'H)-quinazolin]-5'(6'H)-one, 2'-(2-benzoxazolylamino)-7',8'-dihydro-7',7'-dimethyl- [ACD/Index Name]
2-(1,3-benzoxazol-2-ylamino)-7,7-dimethylspiro[6,8-dihydro-1H-quinazoline-4,1'-cyclopentane]-5-one
2-(benzoxazol-2-ylamino)-7,7-dimethylspiro[1,4,6,7,8-pentahydroquinazoline-4,1'-cyclopentane]-5-one
708289-39-8 [RN]
AC1LPFFS
AGN-PC-0K3391
c21h24n4o2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000050267 [DBID]
SMR000077446 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.3±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 101.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 591.80
ACD/KOC (pH 5.5): 3319.58
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 615.17
ACD/KOC (pH 7.4): 3450.68
Polar Surface Area: 80 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 259.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-013  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  12.87
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.417E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -15.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0207
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8121  (months      )
   Biowin4 (Primary Survey Model) :   2.8844  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1248
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7630
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 18.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  9.71E+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 = 324.5372 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.730 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  4.645E+005
      Log Koc:  5.667 

 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 = 1.639 (BCF = 43.6)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.649E+014  hours   (6.869E+012 days)
    Half-Life from Model Lake : 1.798E+015  hours   (7.493E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       2.02e-007       0.746        1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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