ChemSpider 2D Image | 1-Butoxy-4-chlorobenzene | C10H13ClO

1-Butoxy-4-chlorobenzene

  • Molecular FormulaC10H13ClO
  • Average mass184.663 Da
  • Monoisotopic mass184.065491 Da
  • ChemSpider ID267851

More details:






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

1-Butoxy-4-chlorbenzol [German] [ACD/IUPAC Name]
1-Butoxy-4-chlorobenzene [ACD/IUPAC Name]
1-Butoxy-4-chlorobenzène [French] [ACD/IUPAC Name]
Benzene, 1-butoxy-4-chloro- [ACD/Index Name]
4-butoxy-1-chlorobenzene
51241-35-1 [RN]

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

NSC190783 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 243.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 105.5±13.9 °C
Index of Refraction: 1.503
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: 4.41
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 468.74
ACD/KOC (pH 5.5): 2840.91
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 468.74
ACD/KOC (pH 7.4): 2840.91
Polar Surface Area: 9 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 174.9±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0429  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.75
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-004  atm-m3/mole
   Group Method:   9.96E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.581E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -1.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7176
   Biowin2 (Non-Linear Model)     :   0.9215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5457
   Biowin6 (MITI Non-Linear Model):   0.5216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0892
 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):  5.49 Pa (0.0412 mm Hg)
  Log Koa (Koawin est  ): 5.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-007 
       Octanol/air (Koa) model:  1.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-005 
       Mackay model           :  4.37E-005 
       Octanol/air (Koa) model:  1.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6233 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1197
      Log Koc:  3.078 

 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 = 2.528 (BCF = 337)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.467  hours
    Half-Life from Model Lake :      129.9  hours   (5.414 days)

 Removal In Wastewater Treatment:
    Total removal:              84.32  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    27.03  percent
    Total to Air:               57.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.6             13.8         1000       
   Water     17.5            360          1000       
   Soil      76.5            720          1000       
   Sediment  3.38            3.24e+003    0          
     Persistence Time: 354 hr




                    

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