ChemSpider 2D Image | Buminafos | C18H38NO3P

Buminafos

  • Molecular FormulaC18H38NO3P
  • Average mass347.473 Da
  • Monoisotopic mass347.258942 Da
  • ChemSpider ID36543

More details:

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

[1-(butylamino)cyclohexyl]phosphonate de dibutyle [ACD/IUPAC Name]
[1-(Butylamino)cyclohexyl]phosphonate de dibutyle [French] [ACD/IUPAC Name]
257-085-4 [EINECS]
51249-05-9 [RN]
Buminafos [ISO]
Dibutyl [1-(butylamino)cyclohexyl]phosphonate [ACD/IUPAC Name]
Dibutyl-[1-(butylamino)cyclohexyl]phosphonat [ACD/IUPAC Name]
Dibutyl-[1-(butylamino)cyclohexyl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[1-(butylamino)cyclohexyl]-, dibutyl ester [ACD/Index Name]
1-(Butylamino)cyclohexylphosphonic acid dibutyl ester
More...

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

69HDD5Z9UT [DBID]
37892_RIEDEL [DBID]
UNII:69HDD5Z9UT [DBID]
UNII-69HDD5Z9UT [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 434.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.8±22.9 °C
Index of Refraction: 1.464
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 6.09
ACD/KOC (pH 5.5): 28.60
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 304.47
ACD/KOC (pH 7.4): 1430.72
Polar Surface Area: 57 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 352.1±5.0 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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-006  (Modified Grain method)
    MP  (exp database):  <25 deg C
    BP  (exp database):  97 @ 1 mm Hg deg C
    VP  (exp database):  7.50E-04 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7781
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.420E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -6.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8773
   Biowin2 (Non-Linear Model)     :   0.9522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1386  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0435  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.0924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8789
 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):  0.1 Pa (0.00075 mm Hg)
  Log Koa (Koawin est  ): 12.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  0.538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0383 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.051E+004
      Log Koc:  4.848 

 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 = 2.740 (BCF = 549.4)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+005  hours   (6922 days)
    Half-Life from Model Lake : 1.812E+006  hours   (7.551E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.0441          1.89         1000       
   Water     8.32            360          1000       
   Soil      49              720          1000       
   Sediment  42.7            3.24e+003    0          
     Persistence Time: 1.02e+003 hr

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