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Search term: 1095-03-0 (Found by approved synonym)

ChemSpider 2D Image | ED5775000 | C18H15BO3

ED5775000

  • Molecular FormulaC18H15BO3
  • Average mass290.121 Da
  • Monoisotopic mass290.111420 Da
  • ChemSpider ID13555

More details:






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

1095-03-0 [RN]
214-137-0 [EINECS]
Borate de triphényle [French] [ACD/IUPAC Name]
Boric acid (H3BO3), triphenyl ester [ACD/Index Name]
ED5775000
MFCD00059011 [MDL number]
Triphenoxyborane
Triphenyl borate [ACD/IUPAC Name]
Triphenyl ester boric acid
Triphenylborat [German] [ACD/IUPAC Name]
More...

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

NSC 806 [DBID]
418714_ALDRICH [DBID]
AI3-60376 [DBID]
BRN 2056217 [DBID]
NSC806 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23/24/25-37/38-41 Alfa Aesar H55686
      4-9-20-26-27-36/37/39-45-60 Alfa Aesar H55686
      6.1 Alfa Aesar H55686
      Danger Alfa Aesar H55686
      H301-H311-H330-H318-H315-H335 Alfa Aesar H55686
      IRRITANT Matrix Scientific 096137
      P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar H55686

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 343.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 113.4±25.9 °C
Index of Refraction: 1.573
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13614.90
ACD/KOC (pH 5.5): 31674.94
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13614.90
ACD/KOC (pH 7.4): 31674.94
Polar Surface Area: 28 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 255.7±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    MP  (exp database):  98-101 deg C
    Subcooled liquid VP: 1.42E-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):  4.231
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44453 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]:  2.508E-007 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)         :   0.9937
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0277
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0592
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5121 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.622E+006
      Log Koc:  6.419 

 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 = 2.474 (BCF = 297.7)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       3978  hours   (165.7 days)
    Half-Life from Model Lake : 4.353E+004  hours   (1814 days)

 Removal In Wastewater Treatment:
    Total removal:              35.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           3.98         1000       
   Water     16.2            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  5.07            8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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