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Search term: MF = 'C_{22}H_{21}NP'
ChemSpider 2D Image | (3-Cyanopropyl)(triphenyl)phosphonium | C22H21NP

(3-Cyanopropyl)(triphenyl)phosphonium

  • Molecular FormulaC22H21NP
  • Average mass330.382 Da
  • Monoisotopic mass330.140625 Da
  • ChemSpider ID133511

  • Charge - Charge

More details:

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

(3-Cyanopropyl)(triphenyl)phosphonium [ACD/IUPAC Name]
(3-Cyanopropyl)(triphényl)phosphonium [French] [ACD/IUPAC Name]
(3-Cyanpropyl)(triphenyl)phosphonium [German] [ACD/IUPAC Name]
Phosphonium, (3-cyanopropyl)triphenyl- [ACD/Index Name]
(3-cyanopropyl)triphenylphosphonium
7752-62-7 [RN]

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

AIDS126904 [DBID]
AIDS-126904 [DBID]
NSC131459 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#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: 24 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-007 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):  1.448
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -9.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2810
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0694
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1371
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3545 E-12 cm3/molecule-sec
      Half-Life =     1.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.644E+006
      Log Koc:  6.216 

 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 = 2.436 (BCF = 272.8)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+008  hours   (7.06E+006 days)
    Half-Life from Model Lake : 1.849E+009  hours   (7.702E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000297        34.9         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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