InChI=1/C12H12Si/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,13H2

Inherent Properties, Identifiers and References

ChemSpider ID:	63083
Empirical Formula:	C₁₂H₁₂Si
Molecular Weight:	184.3092
Nominal Mass:	184 Da
Average Mass:	184.3092 Da
Monoisotopic Mass:	184.070826 Da

Systematic Name:

diphenylsilane

SMILES:

c1c(cccc1)[SiH2]c2ccccc2 Copy

InChI:

InChI=1/C12H12Si/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,13H2 Copy

InChIKey:

VDCSGNNYCFPWFK-UHFFFAOYAA

Std. InChI:

InChI=1S/C12H12Si/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,13H2 Copy

Std. InChIKey:

VDCSGNNYCFPWFK-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	0 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	98.3 °C	Enthalpy of Vaporization:	43.64 kJ/mol
Boiling Point:	218.6 °C at 760 mmHg	Vapour Pressure:	0.184 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    Subcooled liquid VP: 0.00927 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):  8.522
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10848 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]:  4.667E-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)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0576
 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):  1.24 Pa (0.00927 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.77E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8997 E-12 cm3/molecule-sec
      Half-Life =     2.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.716 (BCF = 520.6)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      18.42  hours
    Half-Life from Model Lake :      314.7  hours   (13.11 days)

 Removal In Wastewater Treatment:
    Total removal:              53.57  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.98  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.56            65.8         1000       
   Water     20.1            360          1000       
   Soil      69.6            720          1000       
   Sediment  6.74            3.24e+003    0          
     Persistence Time: 499 hr

User Data

experimental physchem properties

Boiling Point: 95-97/13mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 98(208F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.996

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.5790

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

SimBioSys LASSO

RSC Databases