ChemSpider 2D Image | 1,7-Diisopropylnaphthalene | C16H20

1,7-Diisopropylnaphthalene

  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID2289773

More details:






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

1,7-di(propan-2-yl)naphthalene
1,7-Diisopropylnaphtalène [French] [ACD/IUPAC Name]
1,7-Diisopropylnaphthalene [ACD/IUPAC Name]
1,7-Diisopropylnaphthalin [German] [ACD/IUPAC Name]
302-743-9 [EINECS]
94133-80-9 [RN]
Naphthalene, 1,7-bis(1-methylethyl)- [ACD/Index Name]
1,3-bis(isopropyl)naphthalene
1,3-di(propan-2-yl)naphthalene
1,3-Diisopropylnaphthalene [ACD/IUPAC Name]
More...

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

6YU5DRB8PF [DBID]
UNII:6YU5DRB8PF [DBID]
UNII-6YU5DRB8PF [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)
    VP  (exp database):  5.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00109 mm Hg (25 deg C, exp database VP )

 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 (Exper. database match) =  0.11 mg/L (25 deg C)
        Exper. Ref:  ADDISON,RF ET AL. (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11458 mg/L
    Wat Sol (Exper. database match) =  0.11
       Exper. Ref:  ADDISON,RF ET AL. (1983)

 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
   Exper Database: 1.27E-03  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:  -1.285  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.365
      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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 7.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  5.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.000455 

 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): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.575E+004
      Log Koc:  4.660 

 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:  0.00127 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.159  hours
    Half-Life from Model Lake :      145.7  hours   (6.072 days)

 Removal In Wastewater Treatment:
    Total removal:              92.62  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.03  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           3.88         1000       
   Water     3.39            900          1000       
   Soil      41              1.8e+003     1000       
   Sediment  55.5            8.1e+003     0          
     Persistence Time: 2.11e+003 hr




                    

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