ChemSpider 2D Image | (2R,5R)-2,5-Dimethylphospholane | C6H13P

(2R,5R)-2,5-Dimethylphospholane

  • Molecular FormulaC6H13P
  • Average mass116.141 Da
  • Monoisotopic mass116.075485 Da
  • ChemSpider ID9461444

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,5R)-2,5-Dimethylphospholan [German] [ACD/IUPAC Name]
(2R,5R)-2,5-Dimethylphospholane [ACD/IUPAC Name]
(2R,5R)-2,5-Diméthylphospholane [French] [ACD/IUPAC Name]
Phospholane, 2,5-dimethyl-, (2R,5R)- [ACD/Index Name]

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

Density:
Boiling Point: 141.4±7.0 °C at 760 mmHg
Vapour Pressure: 7.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 39.3±18.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
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: 0 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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  24.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  762  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.84
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10102 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]:  6.312E+001 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)         :  -0.4113
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6698  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7723
   Biowin6 (MITI Non-Linear Model):   0.8273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1693
 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):  1.02E+005 Pa (762 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-011 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-009 
       Mackay model           :  2.36E-009 
       Octanol/air (Koa) model:  not available

 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): 1.71E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.3
      Log Koc:  2.372 

 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 = 3.583 (BCF = 3831)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  63.1 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:        1.1  hours
    Half-Life from Model Lake :      102.4  hours   (4.265 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    56.02  percent
    Total to Air:               43.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.46            1e+005       1000       
   Water     5.73            4.32e+003    1000       
   Soil      0.343           8.64e+003    1000       
   Sediment  88.5            3.89e+004    0          
     Persistence Time: 1.55e+003 hr

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