ChemSpider 2D Image | p-Nonyloxybenzaldehyde | C16H24O2

p-Nonyloxybenzaldehyde

  • Molecular FormulaC16H24O2
  • Average mass248.361 Da
  • Monoisotopic mass248.177628 Da
  • ChemSpider ID125888

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

4-(Nonyloxy)benzaldehyd [German] [ACD/IUPAC Name]
4-(Nonyloxy)benzaldehyde [ACD/IUPAC Name]
4-(Nonyloxy)benzaldéhyde [French] [ACD/IUPAC Name]
4-N-NONYLOXYBENZALDEHYDE
50262-46-9 [RN]
Benzaldehyde, 4-(nonyloxy)- [ACD/Index Name]
p-Nonyloxybenzaldehyde
4-n-nonyloxybenzaldehyde, 98%
4-nonoxybenzaldehyde
4-nonyloxybenzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 364.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 146.9±13.9 °C
Index of Refraction: 1.509
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14093.92
ACD/KOC (pH 5.5): 32468.68
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14093.92
ACD/KOC (pH 7.4): 32468.68
Polar Surface Area: 26 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 257.2±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000184 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):  0.3149
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-006  atm-m3/mole
   Group Method:   3.46E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.141E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -3.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1543
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9128  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0085
   Biowin6 (MITI Non-Linear Model):   0.9664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5656
 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):  0.0245 Pa (0.000184 mm Hg)
  Log Koa (Koawin est  ): 9.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0044 
       Mackay model           :  0.00969 
       Octanol/air (Koa) model:  0.0318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3694 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3114
      Log Koc:  3.493 

 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 = 2.704 (BCF = 506.2)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.275  hours
    Half-Life from Model Lake :      178.8  hours   (7.449 days)

 Removal In Wastewater Treatment:
    Total removal:              90.63  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.29  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.439           5.92         1000       
   Water     9.03            360          1000       
   Soil      47.9            720          1000       
   Sediment  42.6            3.24e+003    0          
     Persistence Time: 723 hr




                    

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