ChemSpider 2D Image | (4-{4-[Bis(2-chloroethyl)amino]phenyl}-1-hydroxy-1,1-butanediyl)bis(phosphonic acid) | C14H23Cl2NO7P2

(4-{4-[Bis(2-chloroethyl)amino]phenyl}-1-hydroxy-1,1-butanediyl)bis(phosphonic acid)

  • Molecular FormulaC14H23Cl2NO7P2
  • Average mass450.188 Da
  • Monoisotopic mass449.032684 Da
  • ChemSpider ID113913

More details:

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

(4-{4-[Bis(2-chlorethyl)amino]phenyl}-1-hydroxy-1,1-butandiyl)bis(phosphonsäure) [German] [ACD/IUPAC Name]
(4-{4-[Bis(2-chloroethyl)amino]phenyl}-1-hydroxy-1,1-butanediyl)bis(phosphonic acid) [ACD/IUPAC Name]
(4-{4-[Bis(2-chloroethyl)amino]phenyl}-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)
Acide (4-{4-[bis(2-chloroéthyl)amino]phényl}-1-hydroxy-1,1-butanediyl)bis(phosphonique) [French] [ACD/IUPAC Name]
Phosphonic acid, [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxybutylidene]bis- [ACD/Index Name]
(4-(4-(Bis(2-chloroethyl)amino)phenyl)-1-hydroxybutylidene)bis-phosphonic acid
104233-81-0 [RN]
4-(4-(bis(2-chloroethyl)amino)phenyl)-1-hydroxybutane-1,1-bisphosphonic acid
Phosphonic acid, (4-(4-(bis(2-chloroethyl)amino)phenyl)-1-hydroxybutylidene)bis-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 762.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 414.7±35.7 °C
Index of Refraction: 1.617
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -5.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 77.3±3.0 dyne/cm
Molar Volume: 284.9±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) =  3.55

 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):  1.381
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3291e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.836E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -26.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0241
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3162  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4870  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3686
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9499
 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  ): 30.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  4.41E+017 
   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 = 193.3046 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 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    :  36.25
      Log Koc:  1.559 

 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 = 2.034 (BCF = 108)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+025  hours   (1.069E+024 days)
    Half-Life from Model Lake :   2.8E+026  hours   (1.167E+025 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       8.53e-019       1.33         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement