ChemSpider 2D Image | Adamantan-1-ylphosphoramidic dichloride | C10H16Cl2NOP

Adamantan-1-ylphosphoramidic dichloride

  • Molecular FormulaC10H16Cl2NOP
  • Average mass268.120 Da
  • Monoisotopic mass267.034668 Da
  • ChemSpider ID57928

More details:

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

50606-99-0 [RN]
Adamantan-1-ylphosphoramiddichlorid [German] [ACD/IUPAC Name]
Adamantan-1-ylphosphoramidic dichloride [ACD/IUPAC Name]
Dichlorure adamantan-1-ylphosphoramidique [French] [ACD/IUPAC Name]
Phosphoramidic dichloride, N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
Phosphoramidic dichloride, tricyclo[3.3.1.13,7]dec-1-yl-
N-1-Adamantylphosphoramidic dichloride
Phosphoramidic dichloride, tricyclo(3.3.1.13,7)dec-1-yl-

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

NSC 166209 [DBID]
NSC166209 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 342.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.1±23.2 °C
Index of Refraction: 1.545
Molar Refractivity: 62.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.06
ACD/KOC (pH 5.5): 830.31
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.06
ACD/KOC (pH 7.4): 830.31
Polar Surface Area: 39 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 196.7±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000217  (Modified Grain method)
    Subcooled liquid VP: 0.000637 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):  136.4
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15484 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.613E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -5.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4360
   Biowin2 (Non-Linear Model)     :   0.0743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1378
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0999
 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):  0.0849 Pa (0.000637 mm Hg)
  Log Koa (Koawin est  ): 8.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-005 
       Octanol/air (Koa) model:  4.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00127 
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.00363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8085 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  413.7
      Log Koc:  2.617 

 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 = 1.227 (BCF = 16.88)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+004  hours   (958 days)
    Half-Life from Model Lake :  2.51E+005  hours   (1.046E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.148           5.48         1000       
   Water     20.1            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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