ChemSpider 2D Image | N-(Phosphonoacetyl)-Putrescine | C6H15N2O4P

N-(Phosphonoacetyl)-Putrescine

  • Molecular FormulaC6H15N2O4P
  • Average mass210.168 Da
  • Monoisotopic mass210.076950 Da
  • ChemSpider ID166553

More details:

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

{2-[(4-Aminobutyl)amino]-2-oxoethyl}phosphonic acid [ACD/IUPAC Name]
{2-[(4-Aminobutyl)amino]-2-oxoethyl}phosphonsäure [German] [ACD/IUPAC Name]
Acide {2-[(4-aminobutyl)amino]-2-oxoéthyl}phosphonique [French] [ACD/IUPAC Name]
N-(Phosphonoacetyl)-Putrescine
Phosphonic acid, [2-[(4-aminobutyl)amino]-2-oxoethyl]- [ACD/Index Name]
(2-((4-Aminobutyl)amino)-2-oxoethyl)phosphonic acid
[(4-AMINOBUTYL)CARBAMOYL]METHYLPHOSPHONIC ACID
67023-07-8 [RN]
77672-35-6 [RN]
N-(Phosphonoacetyl)putrescine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.512
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -3.20
ACD/LogD (pH 5.5): -5.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 156.3±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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-009 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):  3.123e+004
       log Kow used: -1.42 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.932E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -19.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0115
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4939
   Biowin6 (MITI Non-Linear Model):   0.3115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5754
 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):  2.37E-007 Pa (1.78E-009 mm Hg)
  Log Koa (Koawin est  ): 17.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  2.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7008 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.5
      Log Koc:  2.092 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.679E+017  hours   (3.616E+016 days)
    Half-Life from Model Lake : 9.468E+018  hours   (3.945E+017 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       6.69e-012       5.62         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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