ChemSpider 2D Image | 3,3'-(Isobutylphosphoryl)dipropan-1-ol | C10H23O3P

3,3'-(Isobutylphosphoryl)dipropan-1-ol

  • Molecular FormulaC10H23O3P
  • Average mass222.262 Da
  • Monoisotopic mass222.138474 Da
  • ChemSpider ID14496448

More details:

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

147768-39-6 [RN]
1-Propanol, 3-[(3-hydroxypropyl)(2-methylpropyl)phosphinyl]- [ACD/Index Name]
3,3'-(Isobutylphosphoryl)di(1-propanol) [ACD/IUPAC Name]
3,3'-(Isobutylphosphoryl)di(1-propanol) [German] [ACD/IUPAC Name]
3,3'-(Isobutylphosphoryl)di(1-propanol) [French] [ACD/IUPAC Name]
3,3'-(Isobutylphosphoryl)dipropan-1-ol
1-PROPANOL 3 3'-[(2-METHYLPROPYL)PHOSPHINYLIDENE]BIS-
1-Propanol, 3,3'-[(2-methylpropyl)phosphinylidene]bis-
3,3'-[(2-Methylpropyl)phosphoryl]di(propan-1-ol)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 438.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±6.0 kJ/mol
Flash Point: 218.9±24.6 °C
Index of Refraction: 1.459
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.35
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.35
Polar Surface Area: 67 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 213.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-007  (Modified Grain method)
    Subcooled liquid VP: 2.76E-006 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):  1.9e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9592
   Biowin2 (Non-Linear Model)     :   0.8897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0279  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6692
   Biowin6 (MITI Non-Linear Model):   0.7432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9585
 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):  0.000368 Pa (2.76E-006 mm Hg)
  Log Koa (Koawin est  ): 8.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  3.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.00306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3151 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.2
      Log Koc:  2.402 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.862E+006  hours   (1.192E+005 days)
    Half-Life from Model Lake : 3.122E+007  hours   (1.301E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00926         14.8         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 584 hr

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