ChemSpider 2D Image | 2,3-Dihydro-1H-phosphole | C4H7P

2,3-Dihydro-1H-phosphole

  • Molecular FormulaC4H7P
  • Average mass86.072 Da
  • Monoisotopic mass86.028534 Da
  • ChemSpider ID10653032

More details:

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

1769-52-4 [RN]
1H-Phosphole, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-phosphol [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-phosphole [ACD/IUPAC Name]
2,3-Dihydro-1H-phosphole [French] [ACD/IUPAC Name]
217-191-3 [EINECS]
6736-03-4 [RN]
1H-Phosphole,2,3-dihydro-
2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium
2-phospholene
More...

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

Density:
Boiling Point: 111.7±23.0 °C at 760 mmHg
Vapour Pressure: 26.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: 21.3±22.6 °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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  85.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6945
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6211.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -0.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.8565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5079
   Biowin6 (MITI Non-Linear Model):   0.6390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4490
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11E+004 Pa (82.9 mm Hg)
  Log Koa (Koawin est  ): 2.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-010 
       Octanol/air (Koa) model:  3.53E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-009 
       Mackay model           :  2.17E-008 
       Octanol/air (Koa) model:  2.83E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8705 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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 = 0.438 (BCF = 2.744)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.00513 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.053  hours
    Half-Life from Model Lake :      89.27  hours   (3.72 days)

 Removal In Wastewater Treatment:
    Total removal:              67.21  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.84  percent
    Total to Air:               66.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.33            3.75         1000       
   Water     81.9            360          1000       
   Soil      12.6            720          1000       
   Sediment  0.193           3.24e+003    0          
     Persistence Time: 77.5 hr

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