ChemSpider 2D Image | MFCD00087363 | C10H19NS2

MFCD00087363

  • Molecular FormulaC10H19NS2
  • Average mass217.395 Da
  • Monoisotopic mass217.095886 Da
  • ChemSpider ID3642112

More details:

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

(3,3,5-Trimethylcyclohexyl)carbamodithioic acid [ACD/IUPAC Name]
(3,3,5-Trimethylcyclohexyl)carbamodithiosäure [German] [ACD/IUPAC Name]
Acide (3,3,5-triméthylcyclohexyl)carbamodithioïque [French] [ACD/IUPAC Name]
Carbamodithioic acid, N-(3,3,5-trimethylcyclohexyl)- [ACD/Index Name]
MFCD00087363
N-(3,3,5-TRIMETHYLCYCLOHEXYL)-DITHIOCARBAMIC ACID
200934-28-7 [RN]

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

NSC164972 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 272.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.8±22.6 °C
Index of Refraction: 1.548
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 204.3±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000343  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  128.8
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5549.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.617E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -1.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4601
   Biowin2 (Non-Linear Model)     :   0.1417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2183
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0180
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 5.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  8.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4718 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.98
      Log Koc:  1.832 

 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 = 2.409 (BCF = 256.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000752 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.652  hours
    Half-Life from Model Lake :      152.6  hours   (6.357 days)

 Removal In Wastewater Treatment:
    Total removal:              45.92  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    28.76  percent
    Total to Air:               16.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.159           1.97         1000       
   Water     9.96            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 918 hr

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