ChemSpider 2D Image | tetrahedrane | C4H4

tetrahedrane

  • Molecular FormulaC4H4
  • Average mass52.075 Da
  • Monoisotopic mass52.031300 Da
  • ChemSpider ID7827619

More details:

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

157-39-1 [RN]
tetrahedrane [Wiki]
Tricyclo[1.1.0.02,4]butan [German] [ACD/IUPAC Name]
Tricyclo[1.1.0.02,4]butane [ACD/Index Name] [ACD/IUPAC Name]
Tricyclo[1.1.0.02,4]butane [French] [ACD/Index Name] [ACD/IUPAC Name]
Tricyclo[1.1.0.02,4]butane
2035811 [Beilstein]
tricyclo[1.1.0.0(2,4)]butane
正四面体烷 [Chinese]

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

CHEBI:36549 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 9.3±7.0 °C at 760 mmHg
Vapour Pressure: 1317.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.7±0.8 kJ/mol
Flash Point: -83.0±11.7 °C
Index of Refraction: 1.834
Molar Refractivity: 14.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 78.75
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 78.75
Polar Surface Area: 0 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 33.0±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  13.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1467
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-002  atm-m3/mole
   Group Method:   2.68E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  0.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7228
   Biowin2 (Non-Linear Model)     :   0.9063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0841  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6070
   Biowin6 (MITI Non-Linear Model):   0.6235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9939
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1803
     BioHC Half-Life (days)     :  15.1463

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.52E+005 Pa (1.14E+003 mm Hg)
  Log Koa (Koawin est  ): 1.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-011 
       Octanol/air (Koa) model:  1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-010 
       Mackay model           :  1.58E-009 
       Octanol/air (Koa) model:  8E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0044 E-12 cm3/molecule-sec
      Half-Life =  2452.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.589 (BCF = 3.885)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.0281 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7514  hours   (45.09 min)
    Half-Life from Model Lake :      68.71  hours   (2.863 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.49  percent
    Total to Air:               91.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55.7            5.89e+004    1000       
   Water     42.3            360          1000       
   Soil      1.96            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 146 hr

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