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Search term: MF = 'C_{9}H_{10}ClFO'
ChemSpider 2D Image | 1-(3-Chloropropoxy)-2-fluorobenzene | C9H10ClFO

1-(3-Chloropropoxy)-2-fluorobenzene

  • Molecular FormulaC9H10ClFO
  • Average mass188.626 Da
  • Monoisotopic mass188.040421 Da
  • ChemSpider ID2285799

More details:

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

1-(3-Chloropropoxy)-2-fluorobenzene [ACD/IUPAC Name]
1-(3-Chloropropoxy)-2-fluorobenzène [French] [ACD/IUPAC Name]
1-(3-Chlorpropoxy)-2-fluorbenzol [German] [ACD/IUPAC Name]
275-802-9 [EINECS]
3-Chloropropyl 2-fluorophenyl ether
Benzene, 1-(3-chloropropoxy)-2-fluoro- [ACD/Index Name]
(3-chloropropoxy)fluorobenzene
111952-54-6 [RN]
71662-36-7 [RN]
MFCD09734161

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

Density: 1.2±0.1 g/cm3
Boiling Point: 260.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 111.6±20.4 °C
Index of Refraction: 1.492
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.27
ACD/KOC (pH 5.5): 1191.76
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.27
ACD/KOC (pH 7.4): 1191.76
Polar Surface Area: 9 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 162.0±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0501  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.17
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-004  atm-m3/mole
   Group Method:   4.99E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -2.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1317
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1441  (months      )
   Biowin4 (Primary Survey Model) :   3.5656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5458
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6957
 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):  6.39 Pa (0.0479 mm Hg)
  Log Koa (Koawin est  ): 5.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-007 
       Octanol/air (Koa) model:  8.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-005 
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  6.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8796 E-12 cm3/molecule-sec
      Half-Life =     0.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1222
      Log Koc:  3.087 

 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 = 2.003 (BCF = 100.7)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.013  hours
    Half-Life from Model Lake :        148  hours   (6.168 days)

 Removal In Wastewater Treatment:
    Total removal:              28.05  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    12.00  percent
    Total to Air:               15.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.922           16.2         1000       
   Water     9.1             1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.803           1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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