ChemSpider 2D Image | perimidine | C11H8N2

perimidine

  • Molecular FormulaC11H8N2
  • Average mass168.195 Da
  • Monoisotopic mass168.068741 Da
  • ChemSpider ID107301

More details:

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

1H-Perimidin [German] [ACD/IUPAC Name]
1H-Perimidine [ACD/Index Name] [ACD/IUPAC Name]
1H-Périmidine [French] [ACD/IUPAC Name]
204-02-4 [RN]
MFCD00024145
perimidine
129318 [Beilstein]
1H-Benzo(de)quinazoline
1h-perimidin-2-yl
1H-Perimidine (9CI)
More...

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

AE-848/00905041 [DBID]
BRN 0129318 [DBID]
CHEBI:36426 [DBID]
ZINC01506600 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 371.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.2±23.2 °C
    Index of Refraction: 1.702
    Molar Refractivity: 51.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 40.75
    ACD/KOC (pH 5.5): 431.70
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.19
    ACD/KOC (pH 7.4): 690.63
    Polar Surface Area: 24 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 133.5±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  173.2
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  335.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.916E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -5.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4337
   Biowin2 (Non-Linear Model)     :   0.2164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1158
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0251
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 7.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  9.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.000783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5037 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8484
      Log Koc:  3.929 

 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 = 0.606 (BCF = 4.039)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.473E+004  hours   (1031 days)
    Half-Life from Model Lake : 2.699E+005  hours   (1.125E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0977          2.05         1000       
   Water     34.7            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 829 hr

    Click to predict properties on the Chemicalize site


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