ChemSpider 2D Image | ditiocarb | C5H11NS2

ditiocarb

  • Molecular FormulaC5H11NS2
  • Average mass149.277 Da
  • Monoisotopic mass149.033295 Da
  • ChemSpider ID8639

More details:






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

147-84-2 [RN]
205-701-7 [EINECS]
Acide diéthylcarbamodithioïque [French] [ACD/IUPAC Name]
Carbamodithioic acid, diethyl-
Carbamodithioic acid, N,N-diethyl- [ACD/Index Name]
Diethylcarbamodithioic acid [ACD/IUPAC Name]
Diethylcarbamodithiosäure [German] [ACD/IUPAC Name]
ditiocarb
(diethylamino)methanedithioic acid
10.1016/j.bmc.2012.09.047
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

99Z2744345 [DBID]
AIDS000134 [DBID]
AIDS-000134 [DBID]
BRN 1747741 [DBID]
CCRIS 7364 [DBID]
NCI60_004156 [DBID]
NCIMech_000185 [DBID]
NSC1337 [DBID]
NSC14868 [DBID]
NSC1720 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 176.4±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 60.5±22.6 °C
Index of Refraction: 1.556
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.36
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 74 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 137.4±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.121  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.899e+004
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9219e+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 :   6.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.198E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -1.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.7087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8693  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3677
   Biowin6 (MITI Non-Linear Model):   0.2920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  15.1 Pa (0.113 mm Hg)
  Log Koa (Koawin est  ): 3.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-007 
       Octanol/air (Koa) model:  4.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-006 
       Mackay model           :  1.59E-005 
       Octanol/air (Koa) model:  3.28E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2070 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.88
      Log Koc:  1.252 

 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 = 0.589 (BCF = 3.877)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000684 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.293  hours
    Half-Life from Model Lake :      127.5  hours   (5.311 days)

 Removal In Wastewater Treatment:
    Total removal:              24.28  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.58  percent
    Total to Air:               22.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            2.21         1000       
   Water     51.9            360          1000       
   Soil      46.4            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 144 hr




                    

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