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[3-(2-Aminocyclohexyl)-1,1-propanediyl]bis(phosphonic acid)

ChemSpider ID: 14783711
Molecular Formula: C₉H₂₁NO₆P₂
Average mass: 301.213715 Da
Monoisotopic mass: 301.084412 Da
Systematic name

[3-(2-Aminocyclohexyl)-1,1-propanediyl]bis(phosphonic acid)
SMILES and InChIs

SMILES:

NC1CCCCC1CCC(P(O)(O)=O)P(O)(O)=O Copied

Std. InChI:

InChI=1S/C9H21NO6P2/c10-8-4-2-1-3-7(8)5-6-9(17(11,12)13)18(14,15)16/h7-9H,1-6,10H2,(H2,11,12,13)(H2,14,15,16) Copied

Std. InChIKey:

IGVPSXJFHQEBJX-UHFFFAOYSA-N Copied
Cite this record
CSID:14783711, http://www.chemspider.com/Chemical-Structure.14783711.html (accessed 04:21, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-2.635	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-6.14	ACD/LogD (pH 7.4):	-6.68
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	7	#H bond donors:	6
#Freely Rotating Bonds:	6	Polar Surface Area:	160.7 Å²
Index of Refraction:	1.541	Molar Refractivity:	65.029 cm³
Molar Volume:	206.798 cm³	Polarizability:	25.779 10^-24cm³
Surface Tension:	72.0660018920898 dyne/cm	Density:	1.457 g/cm³
Flash Point:	303.894 °C	Enthalpy of Vaporization:	94.651 kJ/mol
Boiling Point:	578.876 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  4371
       log Kow used: 1.70 (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 :   8.82E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -22.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7580
   Biowin2 (Non-Linear Model)     :   0.4604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0013
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4984
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 24.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.41E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3303 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1752
      Log Koc:  3.244 

 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 = 0.607 (BCF = 4.044)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+021  hours   (4.8E+019 days)
    Half-Life from Model Lake : 1.257E+022  hours   (5.237E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       9.34e-014       4.05         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr