ChemSpider 2D Image | 2-Butoxy-1-naphthaldehyde | C15H16O2

2-Butoxy-1-naphthaldehyde

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID1716530

More details:






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

1-Naphthalenecarboxaldehyde, 2-butoxy- [ACD/Index Name]
2-Butoxy-1-naphtaldéhyde [French] [ACD/IUPAC Name]
2-Butoxy-1-naphthaldehyd [German] [ACD/IUPAC Name]
2-Butoxy-1-naphthaldehyde [ACD/IUPAC Name]
MFCD03992716 [MDL number]
1084-35-1 [RN]
2-butoxynaphthalene-1-carbaldehyde
2-Butoxy-naphthalene-1-carbaldehyde
2-butoxynaphthalenecarbaldehyde
VS-01608

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

MLS000575895 [DBID]
SMR000196926 [DBID]
ZINC02999943 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 382.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 173.0±13.9 °C
Index of Refraction: 1.600
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 819.40
ACD/KOC (pH 5.5): 4237.23
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 819.40
ACD/KOC (pH 7.4): 4237.23
Polar Surface Area: 26 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 208.7±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    Subcooled liquid VP: 9.06E-005 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):  5.017
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-007  atm-m3/mole
   Group Method:   4.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.125E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -5.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1638
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9572  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8376
   Biowin6 (MITI Non-Linear Model):   0.8839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2448
 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):  0.0121 Pa (9.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  0.000914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00889 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.0681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4889 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1688
      Log Koc:  3.227 

 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 = 2.719 (BCF = 523.7)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      209.7  hours   (8.737 days)
    Half-Life from Model Lake :       2414  hours   (100.6 days)

 Removal In Wastewater Treatment:
    Total removal:              52.91  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.30  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.415           4.54         1000       
   Water     22.1            360          1000       
   Soil      70              720          1000       
   Sediment  7.42            3.24e+003    0          
     Persistence Time: 497 hr




                    

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