Found 840 results

Search term: MF = 'C_{25}H_{19}N_{3}O_{2}'
ChemSpider 2D Image | MFCD02048166 | C25H19N3O2

MFCD02048166

  • Molecular FormulaC25H19N3O2
  • Average mass393.437 Da
  • Monoisotopic mass393.147736 Da
  • ChemSpider ID2384453

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{4-[3-(9H-Carbazol-9-yl)-2-hydroxypropoxy]benzyliden}malononitril [German] [ACD/IUPAC Name]
{4-[3-(9H-Carbazol-9-yl)-2-hydroxypropoxy]benzylidene}malononitrile [ACD/IUPAC Name]
{4-[3-(9H-Carbazol-9-yl)-2-hydroxypropoxy]benzylidène}malononitrile [French] [ACD/IUPAC Name]
2-(4-(3-(9H-CARBAZOL-9-YL)-2-HYDROXYPROPOXY)BENZYLIDENE)MALONONITRILE
2-[4-(3-Carbazol-9-yl-2-hydroxy-propoxy)-benzylidene]-malononitrile
MFCD02048166
Propanedinitrile, 2-[[4-[3-(9H-carbazol-9-yl)-2-hydroxypropoxy]phenyl]methylene]- [ACD/Index Name]
{4-[3-(9H-carbazol-9-yl)-2-hydroxypropoxy]benzylidene}propanedinitrile
2-({4-[3-(9H-CARBAZOL-9-YL)-2-HYDROXYPROPOXY]PHENYL}METHYLIDENE)PROPANEDINITRILE
2-({4-[3-(CARBAZOL-9-YL)-2-HYDROXYPROPOXY]PHENYL}METHYLIDENE)PROPANEDINITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01395196 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 628.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 333.7±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 117.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4200.56
    ACD/KOC (pH 5.5): 13650.77
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4200.55
    ACD/KOC (pH 7.4): 13650.74
    Polar Surface Area: 82 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 328.8±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-016  (Modified Grain method)
    Subcooled liquid VP: 1.01E-013 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):  0.01523
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4241 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.804E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -15.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2596
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0120  (months      )
   Biowin4 (Primary Survey Model) :   3.0683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1094
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2605
 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):  1.35E-011 Pa (1.01E-013 mm Hg)
  Log Koa (Koawin est  ): 20.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+005 
       Octanol/air (Koa) model:  5.04E+007 
   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 = 230.3291 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   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    :  4.451E+004
      Log Koc:  4.648 

 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 = 2.229 (BCF = 169.3)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.179E+014  hours   (9.079E+012 days)
    Half-Life from Model Lake : 2.377E+015  hours   (9.904E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.000357        1.11         1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  10.3            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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