ChemSpider 2D Image | MFCD02327492 | C22H32N2O2

MFCD02327492

  • Molecular FormulaC22H32N2O2
  • Average mass356.502 Da
  • Monoisotopic mass356.246368 Da
  • ChemSpider ID3805118

More details:

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

1,4-Benzenediacetonitrile, 2,5-bis(hexyloxy)- [ACD/Index Name]
151903-53-6 [RN]
2,2'-[2,5-Bis(hexyloxy)-1,4-phenylen]diacetonitril [German] [ACD/IUPAC Name]
2,2'-[2,5-Bis(hexyloxy)-1,4-phenylene]diacetonitrile [ACD/IUPAC Name]
2,2'-[2,5-Bis(hexyloxy)-1,4-phénylène]diacétonitrile [French] [ACD/IUPAC Name]
2,5-Bis(hexyloxy)benzene-1,4-diacetonitrile
MFCD02327492
(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylic acid
[4-(cyanomethyl)-2,5-bis(hexyloxy)phenyl]acetonitrile
1,4-Benzenediacetonitrile,2,5-bis(hexyloxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

560693_ALDRICH [DBID]
AO-289/15480021 [DBID]
ZINC04664680 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 509.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 180.3±21.6 °C
Index of Refraction: 1.503
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22562.68
ACD/KOC (pH 5.5): 45471.84
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22562.68
ACD/KOC (pH 7.4): 45471.84
Polar Surface Area: 66 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 354.9±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-010  (Modified Grain method)
    Subcooled liquid VP: 5.09E-008 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):  0.01546
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.309E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -8.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6725
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5853
   Biowin6 (MITI Non-Linear Model):   0.4187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4519
 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):  6.79E-006 Pa (5.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3710 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.513E+005
      Log Koc:  5.400 

 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 = 2.577 (BCF = 377.9)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.645E+007  hours   (6.854E+005 days)
    Half-Life from Model Lake : 1.795E+008  hours   (7.478E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.00567         6.2          1000       
   Water     2.76            900          1000       
   Soil      45.2            1.8e+003     1000       
   Sediment  52.1            8.1e+003     0          
     Persistence Time: 3.51e+003 hr

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