ChemSpider 2D Image | XN2930000 | Cl3PS

XN2930000

  • Molecular FormulaCl3PS
  • Average mass169.398 Da
  • Monoisotopic mass167.852386 Da
  • ChemSpider ID18729

More details:

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

223-622-6 [EINECS]
3982-91-0 [RN]
Fosforthiochlorid [Czech]
MFCD00011504 [MDL number]
Phosphorothioic trichloride [ACD/Index Name] [ACD/IUPAC Name]
Phosphorothionic trichloride
Phosphorothiotrichlorid [German] [ACD/IUPAC Name]
Phosphorous sulfochloride
Phosphorous thiochloride
Phosphorous trichloride sulfide
More...

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

II99F8594N [DBID]
224294_ALDRICH [DBID]
63099_FLUKA [DBID]
AI3-15419 [DBID]
HSDB 862 [DBID]
NSC 158334 [DBID]
NSC158334 [DBID]
TL 262 [DBID]
UN1837 [DBID]
UNII:II99F8594N [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 125.0±9.0 °C at 760 mmHg
Vapour Pressure: 15.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 42 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 94.7±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) =  1.85

 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):  12.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -35 deg C
    BP  (exp database):  125 deg C
    VP  (exp database):  1.64E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1626
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1183e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -0.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.6464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.0859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  2.19E+003 Pa (16.4 mm Hg)
  Log Koa (Koawin est  ): 2.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-009 
       Octanol/air (Koa) model:  1.02E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  8.15E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0000 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.652
      Log Koc:  0.424 

 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 = 0.725 (BCF = 5.311)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00417 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.511  hours
    Half-Life from Model Lake :      125.6  hours   (5.234 days)

 Removal In Wastewater Treatment:
    Total removal:              62.69  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.03  percent
    Total to Air:               61.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.89            4.84         1000       
   Water     72.6            360          1000       
   Soil      21.3            720          1000       
   Sediment  0.221           3.24e+003    0          
     Persistence Time: 88.1 hr

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