ChemSpider 2D Image | 2-[3-(2-Chlorophenoxy)propoxy]-3-methoxybenzaldehyde | C17H17ClO4

2-[3-(2-Chlorophenoxy)propoxy]-3-methoxybenzaldehyde

  • Molecular FormulaC17H17ClO4
  • Average mass320.767 Da
  • Monoisotopic mass320.081543 Da
  • ChemSpider ID2244288

More details:

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

2-[3-(2-Chlorophenoxy)propoxy]-3-methoxybenzaldehyde [ACD/IUPAC Name]
2-[3-(2-Chlorophénoxy)propoxy]-3-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
2-[3-(2-Chlorphenoxy)propoxy]-3-methoxybenzaldehyd [German] [ACD/IUPAC Name]
Benzaldehyde, 2-[3-(2-chlorophenoxy)propoxy]-3-methoxy- [ACD/Index Name]

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

ZINC04806854 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 455.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 174.1±24.9 °C
Index of Refraction: 1.575
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 657.12
ACD/KOC (pH 5.5): 3618.02
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 657.12
ACD/KOC (pH 7.4): 3618.02
Polar Surface Area: 45 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 262.5±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-007  (Modified Grain method)
    Subcooled liquid VP: 4.02E-006 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):  2.292
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-010  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -7.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0928
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1317  (months      )
   Biowin4 (Primary Survey Model) :   3.6476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9673
   Biowin6 (MITI Non-Linear Model):   0.8706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4208
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000536 Pa (4.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0056 
       Octanol/air (Koa) model:  0.375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.168 
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3981 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7198
      Log Koc:  3.857 

 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 = 2.552 (BCF = 356.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2529  hours   (105.4 days)
    Half-Life from Model Lake : 2.774E+004  hours   (1156 days)

 Removal In Wastewater Treatment:
    Total removal:              41.00  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.12            5.2          1000       
   Water     12.4            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  6.31            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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