ChemSpider 2D Image | 1-Chloro-4-(4-nitrophenoxy)-2-(propylsulfanyl)benzene | C15H14ClNO3S

1-Chloro-4-(4-nitrophenoxy)-2-(propylsulfanyl)benzene

  • Molecular FormulaC15H14ClNO3S
  • Average mass323.795 Da
  • Monoisotopic mass323.038300 Da
  • ChemSpider ID142737

More details:

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

1-Chlor-4-(4-nitrophenoxy)-2-(propylsulfanyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-4-(4-nitrophenoxy)-2-(propylsulfanyl)benzene [ACD/IUPAC Name]
1-Chloro-4-(4-nitrophénoxy)-2-(propylsulfanyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-chloro-4-(4-nitrophenoxy)-2-(propylthio)- [ACD/Index Name]
1-Chloro-4-(4-nitrophenoxy)-2-(propylthio)benzene
49828-25-3 [RN]
5448-71-5 [RN]
Kayahope

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

BRN 2009972 [DBID]
NK 592 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 420.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 208.0±27.3 °C
Index of Refraction: 1.629
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 9999.77
ACD/KOC (pH 5.5): 25396.99
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 9999.77
ACD/KOC (pH 7.4): 25396.99
Polar Surface Area: 80 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 241.9±5.0 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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.02E-006 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):  0.02261
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-008  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -6.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2378
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0493  (months      )
   Biowin4 (Primary Survey Model) :   3.1840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2978
 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):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7589 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.214E+004
      Log Koc:  4.717 

 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 = 3.993 (BCF = 9835)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7474  hours   (311.4 days)
    Half-Life from Model Lake : 8.168E+004  hours   (3403 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0961          14.5         1000       
   Water     2.57            1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

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