ChemSpider 2D Image | Nonyl dihydrogen borate | C9H21BO3

Nonyl dihydrogen borate

  • Molecular FormulaC9H21BO3
  • Average mass188.072 Da
  • Monoisotopic mass188.158371 Da
  • ChemSpider ID47866

More details:

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

Boric acid (H3BO3), monononyl ester [ACD/Index Name]
Dihydrogénoborate de nonyle [French] [ACD/IUPAC Name]
Nonyl dihydrogen borate [ACD/IUPAC Name]
Nonyldihydrogenborat [German] [ACD/IUPAC Name]
74195-77-0 [RN]
NONYL BORIC ACID
NONYLOXYBORONIC ACID

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

Density: 0.9±0.1 g/cm3
Boiling Point: 282.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.5±6.0 kJ/mol
Flash Point: 124.8±22.6 °C
Index of Refraction: 1.432
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1283.62
ACD/KOC (pH 5.5): 5842.04
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1242.02
ACD/KOC (pH 7.4): 5652.73
Polar Surface Area: 50 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 200.4±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-007  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  102.9
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4166e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.8986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8455  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5484
   Biowin6 (MITI Non-Linear Model):   0.6345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6467
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000448 Pa (3.36E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6900 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9065
      Log Koc:  3.957 

 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 = 1.724 (BCF = 53.01)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.598E+005  hours   (2.749E+004 days)
    Half-Life from Model Lake : 7.198E+006  hours   (2.999E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.0262          13           1000       
   Water     16.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.373           3.24e+003    0          
     Persistence Time: 766 hr

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