ChemSpider 2D Image | (3-Chloro-1-methoxypropyl)benzene | C10H13ClO


  • Molecular FormulaC10H13ClO
  • Average mass184.663 Da
  • Monoisotopic mass184.065491 Da
  • ChemSpider ID88465

More details:

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

(3-Chlor-1-methoxypropyl)benzol [German] [ACD/IUPAC Name]
(3-Chloro-1-methoxypropyl)benzene [ACD/IUPAC Name]
(3-Chloro-1-méthoxypropyl)benzène [French] [ACD/IUPAC Name]
224-687-3 [EINECS]
3-Chloro-1-phenylpropyl methyl ether
Benzene, (3-chloro-1-methoxypropyl)- [ACD/Index Name]
3-Methoxy-3-Phenylpropyl Chloride
4446-91-7 [RN]

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

MFCD00085472 [DBID]
NSC66267 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 239.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 104.3±15.6 °C
Index of Refraction: 1.506
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.57
ACD/KOC (pH 5.5): 1354.64
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.57
ACD/KOC (pH 7.4): 1354.64
Polar Surface Area: 9 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 173.8±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0277  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  162
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.155E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -2.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3290
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2959
   Biowin6 (MITI Non-Linear Model):   0.1406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3107
 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):  3.6 Pa (0.027 mm Hg)
  Log Koa (Koawin est  ): 5.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-007 
       Octanol/air (Koa) model:  1.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-005 
       Mackay model           :  6.67E-005 
       Octanol/air (Koa) model:  9.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8615 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306.2
      Log Koc:  2.486 

 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 = 1.562 (BCF = 36.46)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       19.8  hours
    Half-Life from Model Lake :        330  hours   (13.75 days)

 Removal In Wastewater Treatment:
    Total removal:               7.34  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                2.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.663           12.3         1000       
   Water     17.8            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.354           8.1e+003     0          
     Persistence Time: 937 hr


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