ChemSpider 2D Image | 4-(Pentyloxy)phthalonitrile | C13H14N2O

4-(Pentyloxy)phthalonitrile

  • Molecular FormulaC13H14N2O
  • Average mass214.263 Da
  • Monoisotopic mass214.110611 Da
  • ChemSpider ID468367

More details:

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

1,2-Benzenedicarbonitrile, 4-(pentyloxy)- [ACD/Index Name]
106943-83-3 [RN]
4-(pentyloxy)benzene-1,2-dicarbonitrile
4-(Pentyloxy)phtalonitrile [French] [ACD/IUPAC Name]
4-(Pentyloxy)phthalonitril [German] [ACD/IUPAC Name]
4-(Pentyloxy)phthalonitrile [ACD/IUPAC Name]
4-N-PENTYLOXYPHTHALONITRILE
(R)-2-[(Methoxycarbonyl)amino]-2-phenylacetic Acid
[106943-83-3] [RN]
1,2-Benzenedicarbonitrile,4-(pentyloxy)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 387.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 157.9±18.0 °C
Index of Refraction: 1.526
Molar Refractivity: 60.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.41
ACD/KOC (pH 5.5): 1714.08
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.41
ACD/KOC (pH 7.4): 1714.08
Polar Surface Area: 57 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 198.1±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  42.37
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-008  atm-m3/mole
   Group Method:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -5.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4999
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6360
   Biowin6 (MITI Non-Linear Model):   0.5569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4345
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 8.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  8.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.00697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2548 E-12 cm3/molecule-sec
      Half-Life =     0.750 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2583
      Log Koc:  3.412 

 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 = 1.712 (BCF = 51.51)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      753.3  hours   (31.39 days)
    Half-Life from Model Lake :       8340  hours   (347.5 days)

 Removal In Wastewater Treatment:
    Total removal:               7.02  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.82  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            18           1000       
   Water     24.4            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.522           3.24e+003    0          
     Persistence Time: 480 hr

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