ChemSpider 2D Image | CGP-35348 | C8H20NO4P

CGP-35348

  • Molecular FormulaC8H20NO4P
  • Average mass225.223 Da
  • Monoisotopic mass225.112991 Da
  • ChemSpider ID96869

More details:






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

CGP-35348 [Wiki]
(3-Aminopropyl)(diethoxymethyl)phosphinic acid [ACD/IUPAC Name]
(3-Aminopropyl)(diethoxymethyl)phosphinsäure [German] [ACD/IUPAC Name]
Acide (3-aminopropyl)(diéthoxyméthyl)phosphinique [French] [ACD/IUPAC Name]
Phosphinic acid, P-(3-aminopropyl)-P-(diethoxymethyl)- [ACD/Index Name]
(3-Amino-propyl)-diethoxymethyl-phosphinic acid
(S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid
[123690-79-9]
123690-79-9 [RN]
P-(3-Aminopropyl)-P-diethoxymethylphosphinic acid
More...

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

CGP 35348 [DBID]
NCGC00025074-01 [DBID]
Tocris-1245 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 400.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 196.0±28.7 °C
Index of Refraction: 1.460
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -3.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 199.0±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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-006  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  1e+006
       log Kow used: -1.23 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.075E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -12.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0994
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2755
   Biowin6 (MITI Non-Linear Model):   0.0840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3038
 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):  0.000945 Pa (7.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  0.0824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8331 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.6
      Log Koc:  2.424 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.048E+011  hours   (8.534E+009 days)
    Half-Life from Model Lake : 2.234E+012  hours   (9.31E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.74e-008       4.77         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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