ChemSpider 2D Image | DBBP | C12H27O3P

DBBP

  • Molecular FormulaC12H27O3P
  • Average mass250.315 Da
  • Monoisotopic mass250.169785 Da
  • ChemSpider ID6291

More details:

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

201-119-2 [EINECS]
78-46-6 [RN]
Butylphosphonate de dibutyle [French] [ACD/IUPAC Name]
DBBP
Dibutoxybutylphosphine oxide
Dibutyl butanephosphonate
Dibutyl butylphosphonate [ACD/IUPAC Name]
Dibutyl-butylphosphonat [German] [ACD/IUPAC Name]
MFCD00015244
Phosphonic acid, P-butyl-, dibutyl ester [ACD/Index Name]
More...

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

1777999 [DBID]
5GO20BIE6O [DBID]
NSC 2666 [DBID]
38479_FLUKA [DBID]
512427_ALDRICH [DBID]
AI3-15018 [DBID]
BRN 1777999 [DBID]
HSDB 2563 [DBID]
NSC2666 [DBID]
TC 44 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 316.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 159.3±39.6 °C
Index of Refraction: 1.430
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.77
ACD/KOC (pH 5.5): 2077.73
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 302.77
ACD/KOC (pH 7.4): 2077.73
Polar Surface Area: 45 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 263.5±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000713  (Modified Grain method)
    Subcooled liquid VP: 0.000969 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):  12.52
       log Kow used: 3.83 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.21 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -3.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9537
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5410  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2938  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4134
   Biowin6 (MITI Non-Linear Model):   0.3150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1219
 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):  0.129 Pa (0.000969 mm Hg)
  Log Koa (Koawin est  ): 7.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  2.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000838 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.000203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4379 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1024
      Log Koc:  3.010 

 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 = 2.253 (BCF = 178.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.51  hours   (2.48 days)
    Half-Life from Model Lake :      781.9  hours   (32.58 days)

 Removal In Wastewater Treatment:
    Total removal:              23.55  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.60  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.754           4.55         1000       
   Water     26.5            208          1000       
   Soil      71.2            416          1000       
   Sediment  1.52            1.87e+003    0          
     Persistence Time: 281 hr

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