ChemSpider 2D Image | MFCD01038685 | C17H13N3O2

MFCD01038685

  • Molecular FormulaC17H13N3O2
  • Average mass291.304 Da
  • Monoisotopic mass291.100769 Da
  • ChemSpider ID634881

More details:

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

1H-Perimidine, 2,3-dihydro-2-(3-nitrophenyl)- [ACD/Index Name]
2-(3-Nitrophenyl)-2,3-dihydro-1H-perimidin [German] [ACD/IUPAC Name]
2-(3-Nitrophenyl)-2,3-dihydro-1H-perimidine [ACD/IUPAC Name]
2-(3-Nitro-phenyl)-2,3-dihydro-1H-perimidine
2-(3-Nitrophényl)-2,3-dihydro-1H-périmidine [French] [ACD/IUPAC Name]
MFCD01038685
2-(3-nitrophenyl)-2,3-dihydroperimidine
2-{3-nitrophenyl}-2,3-dihydro-1H-perimidine
3-(3-nitrophenyl)-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
64573-26-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11480832 [DBID]
BAS 00922285 [DBID]
MLS000570470 [DBID]
SMR000186896 [DBID]
ZINC00135798 [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: 555.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.9±30.1 °C
    Index of Refraction: 1.694
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 165.35
    ACD/KOC (pH 5.5): 1346.84
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 165.65
    ACD/KOC (pH 7.4): 1349.30
    Polar Surface Area: 70 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 220.7±3.0 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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-017  (Modified Grain method)
    Subcooled liquid VP: 1.58E-014 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):  412.9
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -18.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1409
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2092  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4097
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0785
 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):  2.11E-012 Pa (1.58E-014 mm Hg)
  Log Koa (Koawin est  ): 19.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+006 
       Octanol/air (Koa) model:  6.19E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.7796 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.883 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.987E+005
      Log Koc:  5.298 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.416E+017  hours   (1.424E+016 days)
    Half-Life from Model Lake : 3.727E+018  hours   (1.553E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.35e-006       0.696        1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

    Click to predict properties on the Chemicalize site


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