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11-methyldodecoxyphosphane

ChemSpider ID: 19272531
Molecular Formula: C₁₃H₂₉OP
Average mass: 232.342499 Da
Monoisotopic mass: 232.195602 Da
Systematic name

11-methyldodecoxyphosphane
SMILES and InChIs

SMILES:

CC(C)CCCCCCCCCCOP Copied

Std. InChI:

InChI=1S/C13H29OP/c1-13(2)11-9-7-5-3-4-6-8-10-12-14-15/h13H,3-12,15H2,1-2H3 Copied

Std. InChIKey:

LLZHZANDPJGKNK-UHFFFAOYSA-N Copied
Cite this record
CSID:19272531, http://www.chemspider.com/Chemical-Structure.19272531.html (accessed 20:36, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	12	Polar Surface Area:	9.23 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	128.111 °C	Enthalpy of Vaporization:	50.629 kJ/mol
Boiling Point:	288.22 °C at 760 mmHg	Vapour Pressure:	0.00400000018998981 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00643  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7285
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.698E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  0.357  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6369
   Biowin2 (Non-Linear Model)     :   0.4278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4652
   Biowin6 (MITI Non-Linear Model):   0.5130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7710
 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):  0.895 Pa (0.00671 mm Hg)
  Log Koa (Koawin est  ): 5.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-006 
       Octanol/air (Koa) model:  2.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  2.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9890 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.084E+004
      Log Koc:  4.489 

 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 = 2.455 (BCF = 285)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.0556 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.571  hours
    Half-Life from Model Lake :        145  hours   (6.04 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.04  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    61.58  percent
    Total to Air:               35.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.412           6.58         1000       
   Water     6.38            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  33.6            8.1e+003     0          
     Persistence Time: 1.17e+003 hr