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ChemSpider 2D Image | Phosphorus tribromide | Br3P

Phosphorus tribromide

  • Molecular FormulaBr3P
  • Average mass270.686 Da
  • Monoisotopic mass267.728760 Da
  • ChemSpider ID23016

More details:

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

232-178-2 [EINECS]
237-178-2 [EINECS]
7789-60-8 [RN]
MFCD00011436 [MDL number]
Phosphorigtribromid [German] [ACD/IUPAC Name]
Phosphorous bromide
Phosphorous tribromide [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Phosphorus tribromide [Wiki]

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

. [DBID]
HSDB 1217 [DBID]
RTECS TD6664000 [DBID]
UN1808 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -40 °C Alfa Aesar
      -40 °C Alfa Aesar 40191
      -41.5 °C Jean-Claude Bradley Open Melting Point Dataset 17692
      -41.5 °C Oakwood
      2.852 °C LabNetwork LN00164523
      -40 °C Parchem – fine & specialty chemicals 43238
      -41.5 °C Sigma-Aldrich ALDRICH-157783
      -40 °C Strem 93-1550
      -40 °C Kaye & Laby (No longer updated)
      -41.5 °C Oakwood 094111
    • Experimental Boiling Point:

      172.9 °C Alfa Aesar
      172.9 °C Alfa Aesar 40191
      175 °C Oakwood
      175 °C (Literature) LabNetwork LN00164523
      175 °C Parchem – fine & specialty chemicals 43238
      175 °C Sigma-Aldrich ALDRICH-157783
      172.9 °C Strem 93-1550
      173 °C / 760 mmHg Kaye & Laby (No longer updated)
      175 °C Oakwood 094111
    • Experimental Refraction Index:

      1.697 Parchem – fine & specialty chemicals 43238
      1.697 Sigma-Aldrich ALDRICH-157783
    • Experimental Solubility:

      decomposes in 100?C water Kaye & Laby (No longer updated)
      decomposes in 20?C water Kaye & Laby (No longer updated)
      decomposes in ethanol Kaye & Laby (No longer updated)
      Soluble in acetone and carbon disulfide. Decomposes in water and alcohol Alfa Aesar 40191
      soluble in CCl4 Kaye & Laby (No longer updated)
      soluble in chloroform Kaye & Laby (No longer updated)
      soluble in ether Kaye & Laby (No longer updated)
    • Experimental Density:

      2.852 g/mL Alfa Aesar 40191
      20 g/mL Merck Millipore 163
      20 g/l Merck Millipore 822321
      2.88 g/mL Oakwood 094111
      2.88 g/mL Fluorochem
      2.88 g/l Fluorochem 094111
      2.88 g/l Parchem – fine & specialty chemicals 43238
      2.88 g/mL Sigma-Aldrich ALDRICH-157783
      2.852 g/mL / 15 °C Kaye & Laby (No longer updated)
  • Miscellaneous
    • Toxicity:

      Inorganic Compound; Non-Metal; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1745
    • Safety:

      14-34-37 Alfa Aesar 40191
      26-45 Alfa Aesar 40191
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 40191

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

Boiling Point: 172.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±0.0 kJ/mol
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 14 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -41.5 deg C
    BP  (exp database):  173.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  205.3
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6187
   Biowin2 (Non-Linear Model)     :   0.3026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  163 Pa (1.22 mm Hg)
  Log Koa (Koawin est  ): 4.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-008 
       Octanol/air (Koa) model:  5.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-007 
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  4.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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 = 1.054 (BCF = 11.33)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.644  hours
    Half-Life from Model Lake :      210.4  hours   (8.768 days)

 Removal In Wastewater Treatment:
    Total removal:              10.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                8.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.6            1e+005       1000       
   Water     23.7            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 577 hr


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