ChemSpider 2D Image | Dipropylcarbamodithioic acid | C7H15NS2

Dipropylcarbamodithioic acid

  • Molecular FormulaC7H15NS2
  • Average mass177.331 Da
  • Monoisotopic mass177.064590 Da
  • ChemSpider ID58798

More details:






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

Acide dipropylcarbamodithioïque [French] [ACD/IUPAC Name]
Carbamodithioic acid, dipropyl-
Carbamodithioic acid, N,N-dipropyl- [ACD/Index Name]
Dipropylcarbamodithioic acid [ACD/IUPAC Name]
Dipropylcarbamodithiosäure [German] [ACD/IUPAC Name]
25179-61-7 [RN]
4143-50-4 [RN]
4926-91-4 [RN]
di-n-propyldithiocarbamate
Dipropyldithiocarbamic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 86.1±22.6 °C
Index of Refraction: 1.539
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 74 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 170.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0132  (Modified Grain method)
    Subcooled liquid VP: 0.018 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):  3119
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.874E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -1.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6631
   Biowin2 (Non-Linear Model)     :   0.6203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8073  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3831
   Biowin6 (MITI Non-Linear Model):   0.3022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  2.4 Pa (0.018 mm Hg)
  Log Koa (Koawin est  ): 3.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-006 
       Octanol/air (Koa) model:  2.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-005 
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  1.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.5003 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.81
      Log Koc:  1.784 

 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 = 1.345 (BCF = 22.12)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.003  hours
    Half-Life from Model Lake :      133.5  hours   (5.563 days)

 Removal In Wastewater Treatment:
    Total removal:              35.43  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:               32.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.809           2.1          1000       
   Water     29.3            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 233 hr




                    

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