ChemSpider 2D Image | 1-Methoxy-4-(2-nitroethyl)benzene | C9H11NO3

1-Methoxy-4-(2-nitroethyl)benzene

  • Molecular FormulaC9H11NO3
  • Average mass181.189 Da
  • Monoisotopic mass181.073898 Da
  • ChemSpider ID427606

More details:

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

1-Methoxy-4-(2-nitroethyl)benzene [ACD/IUPAC Name]
1-Methoxy-4-(2-Nitroethyl)-benzene
1-Méthoxy-4-(2-nitroéthyl)benzène [French] [ACD/IUPAC Name]
1-Methoxy-4-(2-nitroethyl)benzol [German] [ACD/IUPAC Name]
Benzene, 1-methoxy-4-(2-nitroethyl)- [ACD/Index Name]
[31236-71-2] [RN]
31236-71-2 [RN]
MFCD03410707 [MDL number]
para-Methoxy-β-nitroethanol

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

AIDS110619 [DBID]
AIDS-110619 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 143.9±25.2 °C
Index of Refraction: 1.522
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.19
ACD/KOC (pH 5.5): 255.20
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 13.86
ACD/KOC (pH 7.4): 218.54
Polar Surface Area: 55 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 159.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0021  (Modified Grain method)
    Subcooled liquid VP: 0.00606 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):  268.9
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-007  atm-m3/mole
   Group Method:   9.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.862E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -4.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8479
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3953
   Biowin6 (MITI Non-Linear Model):   0.3595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4570
 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):  0.808 Pa (0.00606 mm Hg)
  Log Koa (Koawin est  ): 7.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-006 
       Octanol/air (Koa) model:  3.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000297 
       Octanol/air (Koa) model:  0.000313 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2891 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  452.6
      Log Koc:  2.656 

 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 = 1.027 (BCF = 10.64)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      848.8  hours   (35.37 days)
    Half-Life from Model Lake :       9372  hours   (390.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.458           9.41         1000       
   Water     26.5            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 882 hr

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