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Search term: 89-30-5 (Found by approved synonym)
ChemSpider 2D Image | MFCD00071755 | C14H20ClNO4

MFCD00071755

  • Molecular FormulaC14H20ClNO4
  • Average mass301.766 Da
  • Monoisotopic mass301.108093 Da
  • ChemSpider ID60002

More details:

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

1,4-Dibutoxy-2-chlor-5-nitrobenzol [German] [ACD/IUPAC Name]
1,4-Dibutoxy-2-chloro-5-nitrobenzene [ACD/IUPAC Name]
1,4-Dibutoxy-2-chloro-5-nitrobenzène [French] [ACD/IUPAC Name]
1-CHLORO-2,5-DIBUTOXY-4-NITROBENZENE
201-896-8 [EINECS]
89-30-5 [RN]
Benzene, 1,4-dibutoxy-2-chloro-5-nitro- [ACD/Index Name]
MFCD00071755
[89-30-5] [RN]
1-Nitro-2,5-dibutoxy-4-chlorobenzene
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 418.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 206.6±27.3 °C
    Index of Refraction: 1.518
    Molar Refractivity: 78.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3348.15
    ACD/KOC (pH 5.5): 11605.12
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3348.15
    ACD/KOC (pH 7.4): 11605.12
    Polar Surface Area: 64 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 260.3±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-006  (Modified Grain method)
    Subcooled liquid VP: 2.86E-005 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):  0.08659
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-007  atm-m3/mole
   Group Method:   1.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.813E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -4.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5971
   Biowin2 (Non-Linear Model)     :   0.9156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8310  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3372
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2537
 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):  0.00381 Pa (2.86E-005 mm Hg)
  Log Koa (Koawin est  ): 10.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000787 
       Octanol/air (Koa) model:  0.00721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0276 
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3249 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6423
      Log Koc:  3.808 

 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 = 3.584 (BCF = 3837)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.392  hours
    Half-Life from Model Lake :      226.3  hours   (9.429 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.89  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           9.75         1000       
   Water     5.87            900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  42              8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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