ChemSpider 2D Image | 1-(3-Chloropropyl)-4-methoxybenzene | C10H13ClO

1-(3-Chloropropyl)-4-methoxybenzene

  • Molecular FormulaC10H13ClO
  • Average mass184.663 Da
  • Monoisotopic mass184.065491 Da
  • ChemSpider ID3100058

More details:

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

1-(3-Chloropropyl)-4-methoxybenzene [ACD/IUPAC Name]
1-(3-Chloropropyl)-4-méthoxybenzène [French] [ACD/IUPAC Name]
1-(3-Chlorpropyl)-4-methoxybenzol [German] [ACD/IUPAC Name]
3-(4'-Methoxyphenyl)propyl chloride
59623-12-0 [RN]
Benzene, 1-(3-chloropropyl)-4-methoxy- [ACD/Index Name]
[59623-12-0] [RN]
1-(3-Chloro-propyl)-4-methoxy-benzene
3-(4'-methoxy phenyl)-propylchloride
3-(4-methoxyphenyl)propyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00045303 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 268.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 119.6±14.4 °C
    Index of Refraction: 1.509
    Molar Refractivity: 52.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 267.23
    ACD/KOC (pH 5.5): 1900.07
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 267.23
    ACD/KOC (pH 7.4): 1900.07
    Polar Surface Area: 9 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 33.4±3.0 dyne/cm
    Molar Volume: 174.1±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0145  (Modified Grain method)
    Subcooled liquid VP: 0.0158 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):  26.53
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-004  atm-m3/mole
   Group Method:   2.18E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -2.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7348
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4355
   Biowin6 (MITI Non-Linear Model):   0.2916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4683
 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):  2.11 Pa (0.0158 mm Hg)
  Log Koa (Koawin est  ): 5.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-005 
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  1.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0273 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1254
      Log Koc:  3.098 

 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 = 2.270 (BCF = 186.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.036  hours
    Half-Life from Model Lake :      168.9  hours   (7.037 days)

 Removal In Wastewater Treatment:
    Total removal:              30.40  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    22.92  percent
    Total to Air:                7.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.556           8.84         1000       
   Water     11.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  2               8.1e+003     0          
     Persistence Time: 969 hr

    Click to predict properties on the Chemicalize site


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