ChemSpider 2D Image | 2,2'-[(4,5-Dimethoxy-2-nitrophenyl)methylene]bis(5-methylfuran) | C19H19NO6

2,2'-[(4,5-Dimethoxy-2-nitrophenyl)methylene]bis(5-methylfuran)

  • Molecular FormulaC19H19NO6
  • Average mass357.357 Da
  • Monoisotopic mass357.121246 Da
  • ChemSpider ID2032601

More details:

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

2,2'-[(4,5-Dimethoxy-2-nitrophenyl)methylen]bis(5-methylfuran) [German] [ACD/IUPAC Name]
2,2'-[(4,5-Dimethoxy-2-nitrophenyl)methylene]bis(5-methylfuran) [ACD/IUPAC Name]
2,2'-[(4,5-Diméthoxy-2-nitrophényl)méthylène]bis(5-méthylfurane) [French] [ACD/IUPAC Name]
Furan, 2,2'-[(4,5-dimethoxy-2-nitrophenyl)methylene]bis[5-methyl- [ACD/Index Name]
180961-83-5 [RN]
2-((4,5-dimethoxy-2-nitrophenyl)(5-methyl-2-furyl)methyl)-5-methylfuran
2-((4,5-dimethoxy-2-nitrophenyl)(5-methyl-2-furyl)methyl)-5-methylfuran (en)
2,2'-[(4,5-dimethoxy-2-nitrophenyl)methanediyl]bis(5-methylfuran)
2-[(4,5-dimethoxy-2-nitrophenyl)-(5-methylfuran-2-yl)methyl]-5-methylfuran
AC1MBIYA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00612950 [DBID]
ZINC03846760 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 458.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 231.1±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2601.43
ACD/KOC (pH 5.5): 9687.35
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2601.43
ACD/KOC (pH 7.4): 9687.35
Polar Surface Area: 91 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 290.7±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 6.43E-007 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):  0.08601
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.107E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -7.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.8394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8991  (months      )
   Biowin4 (Primary Survey Model) :   3.1724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0249
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5786
 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):  8.57E-005 Pa (6.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.558 
       Mackay model           :  0.737 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8712 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.087E+005
      Log Koc:  5.320 

 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 = 3.288 (BCF = 1940)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+006  hours   (7.106E+004 days)
    Half-Life from Model Lake :  1.86E+007  hours   (7.752E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.00506         1.26         1000       
   Water     5.88            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  26.4            1.3e+004     0          
     Persistence Time: 3.36e+003 hr

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