ChemSpider 2D Image | 9-Oxo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-6-carbohydrazide | C12H12N4O2

9-Oxo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-6-carbohydrazide

  • Molecular FormulaC12H12N4O2
  • Average mass244.249 Da
  • Monoisotopic mass244.096024 Da
  • ChemSpider ID1829868

More details:

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

565206-94-2 [RN]
9-Oxo-1,2,3,9-tetrahydropyrrolo[2,1-b]chinazolin-6-carbohydrazid [German] [ACD/IUPAC Name]
9-Oxo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-6-carbohydrazide [ACD/IUPAC Name]
9-Oxo-1,2,3,9-tétrahydropyrrolo[2,1-b]quinazoline-6-carbohydrazide [French] [ACD/IUPAC Name]
9-Oxo-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazoline-6-carboxylic acid hydrazide
Pyrrolo[2,1-b]quinazoline-6-carboxylic acid, 1,2,3,9-tetrahydro-9-oxo-, hydrazide [ACD/Index Name]
9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
MFCD04610258 [MDL number]
Pyrrolo[2,1-b]quinazoline-6-carboxylic acid, 1,2,3,9-tetrahydro-9-oxo-, hydrazide (9CI)

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

ZINC03335195 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.783
Molar Refractivity: 63.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.59
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.61
Polar Surface Area: 88 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 74.0±7.0 dyne/cm
Molar Volume: 151.8±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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-010  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  3054
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.903E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.9030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3781
 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):  8.28E-006 Pa (6.21E-008 mm Hg)
  Log Koa (Koawin est  ): 12.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1451 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  400.3
      Log Koc:  2.602 

 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: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.382E+011  hours   (2.243E+010 days)
    Half-Life from Model Lake : 5.872E+012  hours   (2.447E+011 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       4.85e-007       15           1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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