ChemSpider 2D Image | N-Cyclopropyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide | C12H11N3O2

N-Cyclopropyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

  • Molecular FormulaC12H11N3O2
  • Average mass229.235 Da
  • Monoisotopic mass229.085129 Da
  • ChemSpider ID585099

More details:

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

1-Phthalazinecarboxamide, N-cyclopropyl-3,4-dihydro-4-oxo- [ACD/Index Name]
524039-96-1 [RN]
N-Cyclopropyl-4-oxo-3,4-dihydro-1-phtalazinecarboxamide [French] [ACD/IUPAC Name]
N-Cyclopropyl-4-oxo-3,4-dihydro-1-phthalazincarboxamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide [ACD/IUPAC Name]
N-cyclopropyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
4-Oxo-3,4-dihydro-phthalazine-1-carboxylic acid cyclopropylamide
MFCD03197276 [MDL number]
N-cyclopropyl(4-oxo(3-hydrophthalazinyl))carboxamide
N-cyclopropyl-4-oxo-3H-phthalazine-1-carboxamide

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

A2865/0120808 [DBID]
EU-0086645 [DBID]
TimTec1_003577 [DBID]
ZINC00033689 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.756
Molar Refractivity: 61.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 50.50
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 50.46
Polar Surface Area: 71 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 65.6±7.0 dyne/cm
Molar Volume: 149.0±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-011  (Modified Grain method)
    Subcooled liquid VP: 9.86E-009 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):  4727
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.079E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8486
   Biowin2 (Non-Linear Model)     :   0.9202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.0845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3141
 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):  1.31E-006 Pa (9.86E-009 mm Hg)
  Log Koa (Koawin est  ): 10.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2132 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151
      Log Koc:  2.179 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.98E+007  hours   (2.075E+006 days)
    Half-Life from Model Lake : 5.433E+008  hours   (2.264E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0289          16.9         1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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