ChemSpider 2D Image | 1-tert-Butylphospholane | C8H17P

1-tert-Butylphospholane

  • Molecular FormulaC8H17P
  • Average mass144.194 Da
  • Monoisotopic mass144.106781 Da
  • ChemSpider ID487103

More details:

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

1-(2-Methyl-2-propanyl)phospholan [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)phospholane [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)phospholane [French] [ACD/IUPAC Name]
1-tert-Butylphospholane
Phospholane, 1-(1,1-dimethylethyl)- [ACD/Index Name]

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

Density:
Boiling Point: 176.0±7.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 59.6±24.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.12
ACD/KOC (pH 5.5): 276.82
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.12
ACD/KOC (pH 7.4): 276.82
Polar Surface Area: 14 Å2
Polarizability:
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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.35
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -0.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4950
   Biowin2 (Non-Linear Model)     :   0.3182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.4418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2169
 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):  521 Pa (3.91 mm Hg)
  Log Koa (Koawin est  ): 4.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-009 
       Octanol/air (Koa) model:  9.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.08E-007 
       Mackay model           :  4.6E-007 
       Octanol/air (Koa) model:  7.8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7810 E-12 cm3/molecule-sec
      Half-Life =     2.829 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640.2
      Log Koc:  2.806 

 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 = 2.074 (BCF = 118.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.00245 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.512  hours
    Half-Life from Model Lake :      117.2  hours   (4.883 days)

 Removal In Wastewater Treatment:
    Total removal:              55.27  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    12.00  percent
    Total to Air:               43.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.04            67.9         1000       
   Water     13              900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.2             8.1e+003     0          
     Persistence Time: 641 hr

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