ChemSpider 2D Image | 3-(4-Nitrophenoxy)-1-propanol | C9H11NO4

3-(4-Nitrophenoxy)-1-propanol

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID3672988

More details:

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

1-Propanol, 3-(4-nitrophenoxy)- [ACD/Index Name]
3-(4-Nitrophenoxy)-1-propanol [ACD/IUPAC Name]
3-(4-Nitrophenoxy)-1-propanol [German] [ACD/IUPAC Name]
3-(4-Nitrophénoxy)-1-propanol [French] [ACD/IUPAC Name]
3-(4-NITRO-PHENOXY)-PROPAN-1-OL
3-(4-nitrophenoxy)propan-1-ol
3-(4-nitrophenoxy)propanol
66971-02-6 [RN]
MFCD12178177

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

Density: 1.3±0.1 g/cm3
Boiling Point: 361.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 172.1±20.9 °C
Index of Refraction: 1.559
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.21
ACD/KOC (pH 5.5): 183.56
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.21
ACD/KOC (pH 7.4): 183.56
Polar Surface Area: 75 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 155.8±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-006  (Modified Grain method)
    Subcooled liquid VP: 1.71E-005 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):  1154
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3153.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-011  atm-m3/mole
   Group Method:   7.92E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.183E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -8.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6393
   Biowin2 (Non-Linear Model)     :   0.7438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4754
   Biowin6 (MITI Non-Linear Model):   0.1862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6290
 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):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.00191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8771 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.78
      Log Koc:  1.411 

 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 = -0.265 (BCF = 0.5432)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.038E+006  hours   (4.325E+004 days)
    Half-Life from Model Lake : 1.132E+007  hours   (4.719E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00971         14.4         1000       
   Water     34.7            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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