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ChemSpider 2D Image | Triphenylchloromethane | C19H15Cl

Triphenylchloromethane

  • Molecular FormulaC19H15Cl
  • Average mass278.775 Da
  • Monoisotopic mass278.086243 Da
  • ChemSpider ID6214

More details:



Featured data source



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

Triphenylchloromethane [Wiki]
1,1',1''-(Chlormethantriyl)tribenzol [German] [ACD/IUPAC Name]
1,1',1''-(Chloromethanetriyl)tribenzene [ACD/IUPAC Name]
1,1',1''-(Chlorométhanetriyl)tribenzène [French] [ACD/IUPAC Name]
1D9GZ8QQXN
200-986-4 [EINECS]
4-05-00-02497 (Beilstein Handbook Reference) [Beilstein]
76-83-5 [RN]
Benzene, 1,1',1''- (chloromethylidyne)tris-
Benzene, 1,1',1''-(chloromethylidyne)tris- [ACD/Index Name]
More...

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

93000_FLUKA [DBID]
AI3-51298 [DBID]
BRN 0397363 [DBID]
CCRIS 4693 [DBID]
HSDB 2807 [DBID]
NSC 435 [DBID]
NSC435 [DBID]
T83801_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      111-113 °C SynQuest
      113 °C TCI C0308
      109-112 °C (Literature) Indofine [04-2551]
      110-114 °C Alfa Aesar
      110-114 °C Merck Millipore 1040, 808348
      113.5 °C Jean-Claude Bradley Open Melting Point Dataset 21233
      112 °C Jean-Claude Bradley Open Melting Point Dataset 6638
      110-114 °C Alfa Aesar A11799
      111-113 °C SynQuest 59262,
      109-112 °C Aspira Scientific 300456
      109 °C Biosynth T-7290
      112-114 °C LabNetwork (old) LN00193683
      109-112 °C (Literature) Indofine [04-2551] , [04-2551]
      111-113 °C SynQuest 59262, 1600-5-X0
      109-112 °C Parchem – fine & specialty chemicals 30014
      109-112 °C Sigma-Aldrich SIAL-93000
      109-113 °C Sigma-Aldrich SIAL-93000
      109-112 °C Oakwood 005170
    • Experimental Boiling Point:

      230-235 deg C / 20 mm (397.769-404.2862 °C / 760 mmHg) Alfa Aesar
      230-235 °C / 20 mm (397.769-404.2862 °C / 760 mmHg) Alfa Aesar A11799
      230-235 °C / 20 mmHg (397.769-404.2862 °C / 760 mmHg) SynQuest 59262,
      230-235 °C / 20 mmHg (397.769-404.2862 °C / 760 mmHg) Aspira Scientific 300456
      374.3 °C LabNetwork (old) LN00193683
      230-235 °C / 20 mmHg (397.769-404.2862 °C / 760 mmHg) SynQuest 59262, 1600-5-X0
      230-235 °C / 20 mmHg Parchem – fine & specialty chemicals 30014
      230-235 °C / 20 mmHg (397.769-404.2862 °C / 760 mmHg) Sigma-Aldrich SIAL-93000
      230-235 °C / 20 mm (397.769-404.2862 °C / 760 mmHg) Oakwood 005170
    • Experimental LogP:

      4.284 LabNetwork (old) LN00193683
    • Experimental Flash Point:

      177.9 °C LabNetwork (old) LN00193683
    • Experimental Solubility:

      chloroform: 0.1 g/mL, clear Indofine [04-2551]
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White to Light-yellow Powder Novochemy [NC-41302]
    • Safety:

      20/21/36/37/39 Novochemy [NC-41302]
      20-26-36/37/39-45-60 Alfa Aesar 44397
      26-36/37/39-45-60-61 Alfa Aesar A11799
      34 Alfa Aesar 44397
      34-50/53 Alfa Aesar A11799
      36/37/38 Novochemy [NC-41302]
      8 Alfa Aesar 44397, A11799
      C,N Abblis Chemicals AB1001941
      Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon SynQuest 1600-5-X0
      Corrosive/Lachrymatory/Store under Argon SynQuest 1600-5-X0, 59262
      Danger Alfa Aesar 44397, A11799
      Danger Biosynth T-7290
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 44397, A11799
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar A11799
      GHS05 Biosynth T-7290
      GHS07; GHS09 Novochemy [NC-41302]
      H314 Alfa Aesar 44397
      H314 Biosynth T-7290
      H314-H400-H410 Alfa Aesar A11799
      H332; H403 Novochemy [NC-41302]
      IRRITANT Matrix Scientific 089873
      P101; P280; P310; P305; P351; P338 Biosynth T-7290
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar 44397
      P280-P273-P305+P351+P338-P309-P310 Alfa Aesar A11799
      P332+P313; P305+P351+P338 Novochemy [NC-41302]
      R34,R36/37/38 SynQuest 1600-5-X0, 59262
      S9,S22,S24/25,S36/37/39,S45 SynQuest 1600-5-X0, 59262
      Warning Novochemy [NC-41302]
      Xn Novochemy [NC-41302]
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 177.9±12.0 °C
Index of Refraction: 1.608
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9330.63
ACD/KOC (pH 5.5): 24168.64
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9330.63
ACD/KOC (pH 7.4): 24168.64
Polar Surface Area: 0 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 244.2±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) =  5.58
    Log Kow (Exper. database match) =  5.25
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000154  (Modified Grain method)
    MP  (exp database):  113.5 deg C
    BP  (exp database):  310 deg C
    Subcooled liquid VP: 0.00115 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):  0.5348
       log Kow used: 5.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014863 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (exp database)
  Log Kaw used:  -3.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7038
   Biowin2 (Non-Linear Model)     :   0.7050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0747
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2897
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 8.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  7.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.00624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8873 E-12 cm3/molecule-sec
      Half-Life =     0.830 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.958E+005
      Log Koc:  5.843 

 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 = 3.343 (BCF = 2200)
       log Kow used: 5.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      73.58  hours   (3.066 days)
    Half-Life from Model Lake :      942.7  hours   (39.28 days)

 Removal In Wastewater Treatment:
    Total removal:              84.22  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.42  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.483           19.9         1000       
   Water     9.21            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  35.8            8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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