ChemSpider 2D Image | 3'-(Cycloheptylideneamino)-1'H-spiro[cycloheptane-1,2'-quinazolin]-4'(3'H)-one | C21H29N3O

3'-(Cycloheptylideneamino)-1'H-spiro[cycloheptane-1,2'-quinazolin]-4'(3'H)-one

  • Molecular FormulaC21H29N3O
  • Average mass339.474 Da
  • Monoisotopic mass339.231049 Da
  • ChemSpider ID531910

More details:

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

3'-(Cycloheptylidenamino)-1'H-spiro[cycloheptane-1,2'-quinazolin]-4'(3'H)-on [German] [ACD/IUPAC Name]
3'-(Cycloheptylideneamino)-1'H-spiro[cycloheptane-1,2'-quinazolin]-4'(3'H)-one [ACD/IUPAC Name]
3'-(Cycloheptylidèneamino)-1'H-spiro[cycloheptane-1,2'-quinazolin]-4'(3'H)-one [French] [ACD/IUPAC Name]
Spiro[cycloheptane-1,2'(1'H)-quinazolin]-4'(3'H)-one, 3'-(cycloheptylideneamino)- [ACD/Index Name]
3-(CYCLOHEPTYLIDENEAMINO)SPIRO[1H-QUINAZOLINE-2,1'-CYCLOHEPTANE]-4-ONE
3-(cycloheptylideneazamethyl)spiro[1,2,3-trihydroquinazoline-2,1'-cycloheptane]-4-one
Quinazolin-4(3H)-one, 1,2-dihydro-3-(cycloheptylidenamino)-2-spiro-cycloheptane-

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

A2260/0095168 [DBID]
ZINC04182611 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.0±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.3±30.9 °C
Index of Refraction: 1.639
Molar Refractivity: 100.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 575.28
ACD/KOC (pH 5.5): 3284.94
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 578.05
ACD/KOC (pH 7.4): 3300.73
Polar Surface Area: 45 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 279.4±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-010  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  0.0047
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.581E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -6.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1682
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1019  (months      )
   Biowin4 (Primary Survey Model) :   3.0961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1183
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5978
 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):  5.76E-006 Pa (4.32E-008 mm Hg)
  Log Koa (Koawin est  ): 13.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.521 
       Octanol/air (Koa) model:  16.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8432 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.508E+004
      Log Koc:  4.930 

 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 = 4.481 (BCF = 3.024e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.748E+005  hours   (7285 days)
    Half-Life from Model Lake : 1.907E+006  hours   (7.948E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.028           3.62         1000       
   Water     1.44            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement