ChemSpider 2D Image | nimidane | C9H8ClNS2

nimidane

  • Molecular FormulaC9H8ClNS2
  • Average mass229.749 Da
  • Monoisotopic mass228.978668 Da
  • ChemSpider ID58902

More details:



Featured data source



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

3911
4-Chlor-N-(1,3-dithietan-2-yliden)-2-methylanilin
4-Chloro-N-(1,3-dithietan-2-ylidene)-2-methylaniline
4-Chloro-N-(1,3-dithiétan-2-ylidène)-2-méthylaniline
4-Chloro-N-1,3-dithietan-2-ylidene-2-methylbenzeneamine
50435-25-1 [RN]
Benzenamine, 4-chloro-N-1,3-dithietan-2-ylidene-2-methyl- [ACD/Index Name]
Cyclic methylene (4-chloro-o-tolyl)dithioimidocarbonate
J3YYF867DV
N-(4-Chlor-2-methylphenyl)-1,3-dithietan-2-imin [German] [ACD/IUPAC Name]
More...

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

AC 84633 [DBID]
ENT 29106 [DBID]
AI3-29106 [DBID]
ENT 29,106 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 370.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 178.1±30.7 °C
Index of Refraction: 1.688
Molar Refractivity: 62.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.31
ACD/KOC (pH 5.5): 1739.94
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.32
ACD/KOC (pH 7.4): 1740.03
Polar Surface Area: 63 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 162.6±7.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000547 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):  29.45
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.720E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -5.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5104
   Biowin2 (Non-Linear Model)     :   0.1555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1207
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3443
 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):  0.0729 Pa (0.000547 mm Hg)
  Log Koa (Koawin est  ): 9.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-005 
       Octanol/air (Koa) model:  0.00054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  0.0414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3750 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8889
      Log Koc:  3.949 

 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 = 2.019 (BCF = 104.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.354E+004  hours   (980.9 days)
    Half-Life from Model Lake : 2.569E+005  hours   (1.071E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.165           11           1000       
   Water     14.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement