ChemSpider 2D Image | 1,1-DIMETHYLTETRALIN | C12H16

1,1-DIMETHYLTETRALIN

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID15321

More details:

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

1,1-Diméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
1,1-Dimethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
1,1-Dimethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
1,1-DIMETHYLTETRALIN
1985-59-7 [RN]
Naphthalene, 1,2,3,4-tetrahydro-1,1-dimethyl- [ACD/Index Name]
1,1-Dimethyl(1,2,3,4-tetrahydronaphthalene)
1,1-DIMETHYL-[1,2,3,4-TETRAHYDRONAPHTHALENE]
1,1-Dimethyl-3,4-dihydro-2H-naphthalene
4,4-dimethyl-2,3-dihydro-1H-naphthalene
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1301 (estimated with error: 55) NIST Spectra mainlib_118581, replib_5672

    • Retention Index (Normal Alkane):

      1255.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1985597; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      1270.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1985597; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 221.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.9±0.8 kJ/mol
Flash Point: 81.2±7.1 °C
Index of Refraction: 1.511
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1462.35
ACD/KOC (pH 5.5): 6414.20
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1462.35
ACD/KOC (pH 7.4): 6414.20
Polar Surface Area: 0 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 174.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.125  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  221 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.136
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-003  atm-m3/mole
   Group Method:   2.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.132E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -0.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5420
   Biowin2 (Non-Linear Model)     :   0.3982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3204
   Biowin6 (MITI Non-Linear Model):   0.3028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4008
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4689
     BioHC Half-Life (days)     :   2.9439

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 5.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  4.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  3.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1219 E-12 cm3/molecule-sec
      Half-Life =     1.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4513
      Log Koc:  3.654 

 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 = 3.018 (BCF = 1042)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.624  hours
    Half-Life from Model Lake :      123.9  hours   (5.161 days)

 Removal In Wastewater Treatment:
    Total removal:              79.25  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    63.50  percent
    Total to Air:               15.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            25.4         1000       
   Water     7.71            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement