ChemSpider 2D Image | IN00200 | C13H14N2O

IN00200

  • Molecular FormulaC13H14N2O
  • Average mass214.263 Da
  • Monoisotopic mass214.110611 Da
  • ChemSpider ID70520

More details:






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

4425-23-4 [RN]
6,7,8,9,10,12-hexahydroazepino(2,1-b)quinazolin-12-one
7,8,9,10-Tetrahydro-6H-azepino[2,1- b]quinazolin-12-one
7,8,9,10-Tetrahydroazepino[2,1-b]chinazolin-12(6H)-on [German] [ACD/IUPAC Name]
7,8,9,10-Tetrahydroazepino[2,1-b]quinazolin-12(6H)-one [ACD/IUPAC Name]
7,8,9,10-Tétrahydroazépino[2,1-b]quinazolin-12(6H)-one [French] [ACD/IUPAC Name]
Azepino[2,1-b]quinazolin-12(6H)-one, 7,8,9,10-tetrahydro- [ACD/Index Name]
IN00200
1,2,3,4-Tetrahydro-5H,11H-azepino(2,1-b)quinazolin-11-one
2,3-pentamethylene-3,4-dihydroquinazol-4-one
More...

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

BRN 0010818 [DBID]
EU-0084374 [DBID]
MLS000086245 [DBID]
SMR000021754 [DBID]
ZINC00225479 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 372.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.9±23.2 °C
Index of Refraction: 1.663
Molar Refractivity: 62.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.52
ACD/KOC (pH 5.5): 266.76
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.33
ACD/KOC (pH 7.4): 279.02
Polar Surface Area: 33 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 169.1±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) =  2.14
    Log Kow (Exper. database match) =  2.00
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-006  (Modified Grain method)
    Subcooled liquid VP: 3.8E-005 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):  722.9
       log Kow used: 2.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  786.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (exp database)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8557
   Biowin2 (Non-Linear Model)     :   0.9345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3328
   Biowin6 (MITI Non-Linear Model):   0.2477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7136
 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):  0.00507 Pa (3.8E-005 mm Hg)
  Log Koa (Koawin est  ): 9.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  0.000546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0452 
       Octanol/air (Koa) model:  0.0418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4813 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2262
      Log Koc:  3.354 

 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 = 0.840 (BCF = 6.918)
       log Kow used: 2.00 (expkow database)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.791E+005  hours   (3.246E+004 days)
    Half-Life from Model Lake :   8.5E+006  hours   (3.541E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0107          14.7         1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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