ChemSpider 2D Image | 7-Methoxy-1-methyl-2-nitronaphtho[2,1-b]furan | C14H11NO4

7-Methoxy-1-methyl-2-nitronaphtho[2,1-b]furan

  • Molecular FormulaC14H11NO4
  • Average mass257.241 Da
  • Monoisotopic mass257.068817 Da
  • ChemSpider ID50126

More details:

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

7-Methoxy-1-methyl-2-nitronaphtho[2,1-b]furan [ACD/IUPAC Name]
7-Methoxy-1-methyl-2-nitronaphtho[2,1-b]furan [German] [ACD/IUPAC Name]
7-Méthoxy-1-méthyl-2-nitronaphto[2,1-b]furane [French] [ACD/IUPAC Name]
86539-71-1 [RN]
Naphtho[2,1-b]furan, 7-methoxy-1-methyl-2-nitro- [ACD/Index Name]
1-Methyl-2-nitro-7-methoxynaphtho(2,1-b)furan
7-methoxy-1-methyl-2-nitrobenzo[e][1]benzofuran
7-methoxy-1-methyl-2-nitronaphtho(2,1-b)furan
7-Methoxy-1-methyl-2-nitro-naphtho[2,1-b]furan
Naphtho(2,1-b)furan, 7-methoxy-1-methyl-2-nitro-

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

BRN 5062374 [DBID]
R 7372 [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: 431.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 214.9±27.3 °C
Index of Refraction: 1.674
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.31
ACD/KOC (pH 5.5): 1895.40
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.31
ACD/KOC (pH 7.4): 1895.40
Polar Surface Area: 68 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 192.6±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  0.1907
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.798E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5066
   Biowin2 (Non-Linear Model)     :   0.4189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0374
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1285
 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):  0.00117 Pa (8.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  0.00658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.085 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4300 E-12 cm3/molecule-sec
      Half-Life =     2.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.565E+004
      Log Koc:  4.194 

 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 = 2.504 (BCF = 318.9)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.114E+004  hours   (2964 days)
    Half-Life from Model Lake : 7.762E+005  hours   (3.234E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0939          57.9         1000       
   Water     11.1            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  3.81            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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