ChemSpider 2D Image | Y4PN8T6MU1 | C12H9ClO

Y4PN8T6μ1

  • Molecular FormulaC12H9ClO
  • Average mass204.652 Da
  • Monoisotopic mass204.034195 Da
  • ChemSpider ID68405

More details:

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

1-Chlor-2-phenoxybenzol [German] [ACD/IUPAC Name]
1-Chloro-2-phenoxybenzene [ACD/IUPAC Name]
1-Chloro-2-phénoxybenzène [French] [ACD/IUPAC Name]
1-Chloro-4-phenoxybenzene [ACD/IUPAC Name]
2689-07-8 [RN]
2-CHLORODIPHENYL ETHER
2-Chlorophenyl phenyl ether
Benzene, 1-chloro-2-phenoxy- [ACD/Index Name]
Benzene, 1-chloro-4-phenoxy-
Ether, o-chlorophenyl phenyl
More...

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

2689/7/8 0:00:00 [DBID]
CCRIS 4693 [DBID]
NSC 39654 [DBID]
NSC 61839 [DBID]
NSC39654 [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: 267.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 118.7±16.7 °C
Index of Refraction: 1.584
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2448.35
ACD/KOC (pH 5.5): 9275.81
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2448.35
ACD/KOC (pH 7.4): 9275.81
Polar Surface Area: 9 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 172.0±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) =  3.85
    Log Kow (Exper. database match) =  4.45
       Exper. Ref:  Kurz,J & Ballschmiter,K (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    VP  (exp database):  4.00E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00971 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.559
       log Kow used: 4.45 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.4 mg/L (25 deg C)
        Exper. Ref:  KURZ,J & BALLSCHMITER,K (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5958 mg/L
    Wat Sol (Exper. database match) =  3.40
       Exper. Ref:  KURZ,J & BALLSCHMITER,K (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-005  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
   Exper Database: 3.19E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.516E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (exp database)
  Log Kaw used:  -1.885  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7277
   Biowin2 (Non-Linear Model)     :   0.8942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3786
   Biowin6 (MITI Non-Linear Model):   0.2319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0289
 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):  1.29 Pa (0.00971 mm Hg)
  Log Koa (Koawin est  ): 6.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  5.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.37E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  4.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1640 E-12 cm3/molecule-sec
      Half-Life =     2.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4247
      Log Koc:  3.628 

 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 = 2.726 (BCF = 532.7)
       log Kow used: 4.45 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000319 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.085  hours
    Half-Life from Model Lake :      164.5  hours   (6.855 days)

 Removal In Wastewater Treatment:
    Total removal:              57.31  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    50.98  percent
    Total to Air:                5.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             49.7         1000       
   Water     9.99            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  6.68            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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