ChemSpider 2D Image | MFCD00187783 | C18H10N2O

MFCD00187783

  • Molecular FormulaC18H10N2O
  • Average mass270.285 Da
  • Monoisotopic mass270.079315 Da
  • ChemSpider ID652812

More details:

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

1,2-Benzenedicarbonitrile, 4-(2-naphthalenyloxy)- [ACD/Index Name]
4-(2-Naphthyloxy)phthalonitril [German] [ACD/IUPAC Name]
4-(2-Naphthyloxy)phthalonitrile [ACD/IUPAC Name]
4-(2-Naphtyloxy)phtalonitrile [French] [ACD/IUPAC Name]
4-(Naphthalen-2-yloxy)-phthalonitrile
MFCD00187783
4-(2-naphthyloxy)benzene-1,2-dicarbonitrile
Phthalonitrile analogue, 4f

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

ZINC00190318 [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: 491.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 199.2±20.2 °C
Index of Refraction: 1.688
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1479.13
ACD/KOC (pH 5.5): 6466.79
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1479.13
ACD/KOC (pH 7.4): 6466.79
Polar Surface Area: 57 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 209.6±5.0 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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 5.77E-007 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):  2.025
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   1.34E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.687E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3648
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3287
   Biowin6 (MITI Non-Linear Model):   0.0923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0598
 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):  7.69E-005 Pa (5.77E-007 mm Hg)
  Log Koa (Koawin est  ): 11.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.039 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.585 
       Mackay model           :  0.757 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3928 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.405E+004
      Log Koc:  4.733 

 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 = 2.626 (BCF = 422.5)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.183E+005  hours   (2.993E+004 days)
    Half-Life from Model Lake : 7.836E+006  hours   (3.265E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.024           8.18         1000       
   Water     10.9            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.39            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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