ChemSpider 2D Image | 1-Methyl-4-(4-nitrophenoxy)-2-(propylsulfanyl)benzene | C16H17NO3S

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

  • Molecular FormulaC16H17NO3S
  • Average mass303.376 Da
  • Monoisotopic mass303.092926 Da
  • ChemSpider ID4954613

More details:

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

1-Methyl-4-(4-nitrophenoxy)-2-(propylsulfanyl)benzene [ACD/IUPAC Name]
1-Méthyl-4-(4-nitrophénoxy)-2-(propylsulfanyl)benzène [French] [ACD/IUPAC Name]
1-Methyl-4-(4-nitrophenoxy)-2-(propylsulfanyl)benzol [German] [ACD/IUPAC Name]
4-Methyl-3-(propylsulfanyl)phenyl 4-nitrophenyl ether
Benzene, 1-methyl-4-(4-nitrophenoxy)-2-(propylthio)- [ACD/Index Name]
49828-23-1 [RN]
4-methyl-3-(n-propylthio)phenyl 4-nitrophenyl ether
MPNE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 200.1±27.3 °C
Index of Refraction: 1.612
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5865.03
ACD/KOC (pH 5.5): 17334.84
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5865.03
ACD/KOC (pH 7.4): 17334.84
Polar Surface Area: 80 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 246.7±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.03612
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-008  atm-m3/mole
   Group Method:   1.77E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -5.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4847
   Biowin2 (Non-Linear Model)     :   0.2724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2262  (months      )
   Biowin4 (Primary Survey Model) :   3.3102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0155
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2673
 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):  0.000403 Pa (3.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00745 
       Octanol/air (Koa) model:  0.228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.212 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4856 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (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 = 3.918 (BCF = 8278)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5763  hours   (240.1 days)
    Half-Life from Model Lake : 6.302E+004  hours   (2626 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.061           6.34         1000       
   Water     2.92            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  57.7            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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