Found 13 results

Search term: MF = 'C_{12}H_{13}P'
ChemSpider 2D Image | (1S,6R,7R)-7-Phenyl-7-phosphabicyclo[4.1.0]hept-2-ene | C12H13P

(1S,6R,7R)-7-Phenyl-7-phosphabicyclo[4.1.0]hept-2-ene

  • Molecular FormulaC12H13P
  • Average mass188.205 Da
  • Monoisotopic mass188.075485 Da
  • ChemSpider ID9246445

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,6R,7R)-7-Phenyl-7-phosphabicyclo[4.1.0]hept-2-en [German] [ACD/IUPAC Name]
(1S,6R,7R)-7-Phenyl-7-phosphabicyclo[4.1.0]hept-2-ene [ACD/IUPAC Name]
(1S,6R,7R)-7-Phényl-7-phosphabicyclo[4.1.0]hept-2-ène [French] [ACD/IUPAC Name]
7-Phosphabicyclo[4.1.0]hept-2-ene, 7-phenyl-, (1S,6R,7R)- [ACD/Index Name]

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

Density:
Boiling Point: 293.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 136.7±25.3 °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: 3.15
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 149.90
ACD/KOC (pH 5.5): 1256.18
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 149.90
ACD/KOC (pH 7.4): 1256.18
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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00845  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  20.62
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7860
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2700
   Biowin6 (MITI Non-Linear Model):   0.1155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2689
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 7.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  3.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  0.000245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0181 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.104 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.153E+004
      Log Koc:  4.062 

 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 = 2.353 (BCF = 225.5)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.29  hours   (1.887 days)
    Half-Life from Model Lake :      609.1  hours   (25.38 days)

 Removal In Wastewater Treatment:
    Total removal:              29.31  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.29  percent
    Total to Air:                0.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           1.04         1000       
   Water     23              360          1000       
   Soil      74.1            720          1000       
   Sediment  2.75            3.24e+003    0          
     Persistence Time: 465 hr

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