CSID:19448603 | C13H29OP

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- 0 of 3 defined stereocentres

ChemSpider ID: 19448603
Molecular Formula: C₁₃H₂₉OP
Average mass: 232.342499 Da
Monoisotopic mass: 232.195602 Da
Systematic name
SMILES and InChIs

SMILES:

CP(C)OC(C)(C(C)CC)C(C)C(C)C Copied

Std. InChI:

InChI=1S/C13H29OP/c1-9-11(4)13(6,14-15(7)8)12(5)10(2)3/h10-12H,9H2,1-8H3 Copied

Std. InChIKey:

JDPVSTYOHXIACG-UHFFFAOYSA-N Copied
Cite this record
CSID:19448603, http://www.chemspider.com/Chemical-Structure.19448603.html (accessed 20:56, May 24, 2012) Copied

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

ACD/LogP:	5.665	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.67	ACD/LogD (pH 7.4):	5.67
ACD/BCF (pH 5.5):	11902.31	ACD/BCF (pH 7.4):	11902.31
ACD/KOC (pH 5.5):	28769.03	ACD/KOC (pH 7.4):	28769.03
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	22.82 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	134.316 °C	Enthalpy of Vaporization:	47.99 kJ/mol
Boiling Point:	262.3 °C at 760 mmHg	Vapour Pressure:	0.0179999992251396 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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.107  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9702
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -0.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4530
   Biowin2 (Non-Linear Model)     :   0.1178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0108
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6063
 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):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 5.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  2.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  1.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6808 E-12 cm3/molecule-sec
      Half-Life =     1.001 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.635E+004
      Log Koc:  4.214 

 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 = 3.343 (BCF = 2202)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00458 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.75  hours
    Half-Life from Model Lake :      146.9  hours   (6.121 days)

 Removal In Wastewater Treatment:
    Total removal:              88.56  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    74.84  percent
    Total to Air:               13.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            24           1000       
   Water     6.28            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  24.4            8.1e+003     0          
     Persistence Time: 1.23e+003 hr