ChemSpider 2D Image | 2,7-DIISOPROPYLNAPHTHALENE | C16H20

2,7-DIISOPROPYLNAPHTHALENE

  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID85283

More details:

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

2,7-di(propan-2-yl)naphthalene
2,7-Diisopropylnaphtalène [French] [ACD/IUPAC Name]
2,7-Di-iso-propylnaphthalene
2,7-DIISOPROPYLNAPHTHALENE [ACD/IUPAC Name]
2,7-Diisopropylnaphthalin [German] [ACD/IUPAC Name]
254-929-3 [EINECS]
40458-98-8 [RN]
Naphthalene, 2,7-bis(1-methylethyl)- [ACD/Index Name]
"2,7-DIISOPROPYLNAPHTHALENE"
[40458-98-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YUS7F7X0T3 [DBID]
UNII:YUS7F7X0T3 [DBID]
UNII-YUS7F7X0T3 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 305.8±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±0.8 kJ/mol
    Flash Point: 142.5±10.3 °C
    Index of Refraction: 1.561
    Molar Refractivity: 72.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 12279.21
    ACD/KOC (pH 5.5): 29418.23
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 12279.21
    ACD/KOC (pH 7.4): 29418.23
    Polar Surface Area: 0 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 223.7±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000566  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  0.2421
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-003  atm-m3/mole
   Group Method:   1.94E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.532E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -1.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.7591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1119
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2175
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4838
     BioHC Half-Life (days)     :  30.4658

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 7.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  3.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.00029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2163 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.482E+004
      Log Koc:  4.651 

 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 = 3.982 (BCF = 9602)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.927  hours
    Half-Life from Model Lake :      143.2  hours   (5.967 days)

 Removal In Wastewater Treatment:
    Total removal:              92.69  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.71  percent
    Total to Air:                1.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           3.88         1000       
   Water     3.37            900          1000       
   Soil      41.3            1.8e+003     1000       
   Sediment  55.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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