Found 1 result

Search term: CDMIQAIIIBPTRK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-Butoxynaphthalene | C14H16O

2-Butoxynaphthalene

  • Molecular FormulaC14H16O
  • Average mass200.276 Da
  • Monoisotopic mass200.120117 Da
  • ChemSpider ID74597

More details:






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

10484-56-7 [RN]
233-998-3 [EINECS]
2-Butoxynaphtalène [French] [ACD/IUPAC Name]
2-Butoxynaphthalene [ACD/IUPAC Name]
2-Butoxynaphthalin [German] [ACD/IUPAC Name]
Butyl 2-naphthyl ether
Butyl naphth-2-yl ether
BUTYL β-NAPHTHYL ETHER
L66J CO4 [WLN]
Naphthalene, 2-butoxy- [ACD/Index Name]
More...

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

I8O56IV62A [DBID]
AI3-20476 [DBID]
CCRIS 4693 [DBID]
UNII:I8O56IV62A [DBID]
UNII-I8O56IV62A [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 315.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 123.5±8.5 °C
Index of Refraction: 1.570
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1491.24
ACD/KOC (pH 5.5): 6504.65
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1491.24
ACD/KOC (pH 7.4): 6504.65
Polar Surface Area: 9 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 197.1±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00038  (Modified Grain method)
    Subcooled liquid VP: 0.000977 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):  4.036
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-005  atm-m3/mole
   Group Method:   8.10E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -2.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9968  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9050  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5177
   Biowin6 (MITI Non-Linear Model):   0.5536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0268
 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):  0.13 Pa (0.000977 mm Hg)
  Log Koa (Koawin est  ): 7.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  4.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000831 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.000346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3448 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8206
      Log Koc:  3.914 

 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 = 2.937 (BCF = 864.7)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00081 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.467  hours
    Half-Life from Model Lake :      145.6  hours   (6.066 days)

 Removal In Wastewater Treatment:
    Total removal:              71.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    62.56  percent
    Total to Air:                8.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           1.21         1000       
   Water     14.9            360          1000       
   Soil      75.7            720          1000       
   Sediment  9.26            3.24e+003    0          
     Persistence Time: 454 hr




                    

Click to predict properties on the Chemicalize site






Advertisement