ChemSpider 2D Image | 1,1-BIS(4-ETHOXYPHENYL)-2-NITROPROPANE | C19H23NO4

1,1-BIS(4-ETHOXYPHENYL)-2-NITROPROPANE

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID30879

More details:

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

1,1'-(2-Nitro-1,1-propandiyl)bis(4-ethoxybenzol) [German] [ACD/IUPAC Name]
1,1'-(2-Nitro-1,1-propanediyl)bis(4-ethoxybenzene) [ACD/IUPAC Name]
1,1'-(2-Nitro-1,1-propanediyl)bis(4-éthoxybenzène) [French] [ACD/IUPAC Name]
1,1'-(2-Nitropropane-1,1-diyl)bis(4-ethoxybenzene)
1,1-BIS(4-ETHOXYPHENYL)-2-NITROPROPANE
26258-70-8 [RN]
Benzene, 1,1'-(2-nitropropylidene)bis[4-ethoxy- [ACD/Index Name]
1,1'-(2-Nitropropylidene)bis(4-ethoxybenzene)
1,1-bis(p-ethoxyphenyl)-2-nitropropane
Benzene, 1,1'-(2-nitropropylidene)bis(4-ethoxy- (9CI)
More...

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

AI3-27990 [DBID]
BRN 2061088 [DBID]
GH 74 [DBID]
OMS 1356 [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: 475.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 183.4±30.7 °C
Index of Refraction: 1.542
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1491.11
ACD/KOC (pH 5.5): 6491.53
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 970.43
ACD/KOC (pH 7.4): 4224.77
Polar Surface Area: 64 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 296.8±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-007  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.2458
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.398E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -6.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9092
   Biowin2 (Non-Linear Model)     :   0.9679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2280
   Biowin6 (MITI Non-Linear Model):   0.0913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0053
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5222 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.133E+004
      Log Koc:  4.853 

 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 = 3.028 (BCF = 1068)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.566E+005  hours   (1.486E+004 days)
    Half-Life from Model Lake :  3.89E+006  hours   (1.621E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.021           3.98         1000       
   Water     9.5             900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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