ChemSpider 2D Image | Tripropyl borate | C9H21BO3

Tripropyl borate

  • Molecular FormulaC9H21BO3
  • Average mass188.072 Da
  • Monoisotopic mass188.158371 Da
  • ChemSpider ID12188

More details:

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

688-71-1 [RN]
Borate de tripropyle [French] [ACD/IUPAC Name]
Boric acid (H3BO3), tripropyl ester [ACD/Index Name]
Tripropyl borate [ACD/IUPAC Name]
Tripropylborat [German] [ACD/IUPAC Name]
(n-C3H7O)3B
[688-71-1] [RN]
10298-87-0 [RN]
184174-80-9 [RN]
211-703-9 [EINECS]
More...

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

224928_ALDRICH [DBID]
AI3-51830 [DBID]
BRN 1701561 [DBID]
NSC 778 [DBID]
NSC778 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 181.7±8.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 32.2±0.0 °C
Index of Refraction: 1.396
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.47
ACD/KOC (pH 5.5): 2264.51
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.47
ACD/KOC (pH 7.4): 2264.51
Polar Surface Area: 28 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 218.1±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  179.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6403
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4502e+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]:  5.218E-005 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)         :   0.6580
   Biowin2 (Non-Linear Model)     :   0.5837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4503
   Biowin6 (MITI Non-Linear Model):   0.4332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7533
 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):  165 Pa (1.24 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-007 
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3323 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9950
      Log Koc:  3.998 

 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 = 0.107 (BCF = 1.279)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      16.79  hours
    Half-Life from Model Lake :      298.1  hours   (12.42 days)

 Removal In Wastewater Treatment:
    Total removal:               4.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                2.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             8.19         1000       
   Water     44.8            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0907          3.24e+003    0          
     Persistence Time: 283 hr

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