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Search term: 29705-38-2 (Found by approved synonym)
ChemSpider 2D Image | 2,2'-[(4-fluoro-3-nitrophenyl)imino]diethanol | C10H13FN2O4

2,2'-[(4-fluoro-3-nitrophenyl)imino]diethanol

  • Molecular FormulaC10H13FN2O4
  • Average mass244.220 Da
  • Monoisotopic mass244.085938 Da
  • ChemSpider ID109183

More details:

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

2,2'-((4-Fluoro-3-nitrophenyl)azanediyl)diethanol
2,2'-((4-Fluoro-3-nitrophenyl)imino)bisethanol
2,2'-[(4-Fluor-3-nitrophenyl)imino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(4-fluoro-3-nitrophenyl)imino]diethanol [ACD/IUPAC Name]
2,2'-[(4-Fluoro-3-nitrophényl)imino]diéthanol [French] [ACD/IUPAC Name]
249-787-4 [EINECS]
29705-38-2 [RN]
3-Nitro-4-fluoro-N,N-bis(2-hydroxyethyl) aniline
Ethanol, 2,2'-((4-fluoro-3-nitrophenyl)imino)bis-
Ethanol, 2,2'-[(4-fluoro-3-nitrophenyl)imino]bis- [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 454.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 228.7±28.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 59.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 2.00
    ACD/KOC (pH 5.5): 57.06
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 2.00
    ACD/KOC (pH 7.4): 57.24
    Polar Surface Area: 90 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 171.5±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-008  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  2287
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.065E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -10.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3716
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1481  (months      )
   Biowin4 (Primary Survey Model) :   3.3714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2751
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3696
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 11.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0121 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.406 (BCF = 0.3922)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.849E+008  hours   (4.104E+007 days)
    Half-Life from Model Lake : 1.074E+010  hours   (4.477E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.7e-005        7.55         1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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