ChemSpider 2D Image | 2-Butoxybenzaldehyde | C11H14O2

2-Butoxybenzaldehyde

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID219017

More details:

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

2-Butoxybenzaldehyd [German] [ACD/IUPAC Name]
2-Butoxybenzaldehyde [ACD/IUPAC Name]
2-Butoxybenzaldéhyde [French] [ACD/IUPAC Name]
7091-13-6 [RN]
Benzaldehyde, 2-butoxy- [ACD/Index Name]
[7091-13-6] [RN]
2-BUTOXYBENZALDEHYDE|2-BUTOXYBENZALDEHYDE
2-n-Butoxybenzaldehyde
91121-67-4 [RN]
VS-14122

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

MFCD02257368 [DBID]
NCIOpen2_000331 [DBID]
NSC69087 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 281.1±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 119.1±13.4 °C
    Index of Refraction: 1.526
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.71
    ACD/KOC (pH 5.5): 578.27
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.71
    ACD/KOC (pH 7.4): 578.27
    Polar Surface Area: 26 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 174.6±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00496  (Modified Grain method)
    Subcooled liquid VP: 0.00757 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):  91.55
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-006  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1877
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0678  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9701
   Biowin6 (MITI Non-Linear Model):   0.9621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4356
 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):  1.01 Pa (0.00757 mm Hg)
  Log Koa (Koawin est  ): 7.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-006 
       Octanol/air (Koa) model:  5.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.00047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3042 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.9
      Log Koc:  2.173 

 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 = 1.814 (BCF = 65.1)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.09  hours
    Half-Life from Model Lake :      265.7  hours   (11.07 days)

 Removal In Wastewater Treatment:
    Total removal:              11.40  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.33  percent
    Total to Air:                2.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.812           7.07         1000       
   Water     22.4            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.616           3.24e+003    0          
     Persistence Time: 441 hr

    Click to predict properties on the Chemicalize site


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