ChemSpider 2D Image | ?,?'-thiodipropionitrile | C6H8N2S

?,?'-thiodipropionitrile

  • Molecular FormulaC6H8N2S
  • Average mass140.206 Da
  • Monoisotopic mass140.040817 Da
  • ChemSpider ID7859

More details:






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

?,?'-thiodipropionitrile
203-926-5 [EINECS]
3,3'-Sulfandiyldipropannitril [German] [ACD/IUPAC Name]
3,3'-Sulfanediyldipropanenitrile [ACD/IUPAC Name]
3,3'-Sulfanediyldipropanenitrile [French] [ACD/IUPAC Name]
3,3'-thiodipropanenitrile
Propanenitrile, 3,3'-thiobis- [ACD/Index Name]
β,β'-Thiodipropionitrile
111-97-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

88590_FLUKA [DBID]
AI3-16840 [DBID]
BRN 1701139 [DBID]
MFCD00013829 [DBID]
NSC 2040 [DBID]
NSC2040 [DBID]
NSC39638 [DBID]
NSC46434 [DBID]
USAF HA-5 [DBID]
ZINC01577135 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.6±23.7 °C
Index of Refraction: 1.499
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.62
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.62
Polar Surface Area: 73 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 128.3±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    BP  (exp database):  163-164 @ 1.5 mm Hg deg C
    Subcooled liquid VP: 0.00314 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):  5.056e+004
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-010  atm-m3/mole
   Group Method:   1.65E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.422E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -8.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2948
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6360
   Biowin6 (MITI Non-Linear Model):   0.6602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 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):  0.419 Pa (0.00314 mm Hg)
  Log Koa (Koawin est  ): 7.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-006 
       Octanol/air (Koa) model:  2.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000259 
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8850 E-12 cm3/molecule-sec
      Half-Life =     2.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.1
      Log Koc:  2.248 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.201E+007  hours   (1.751E+006 days)
    Half-Life from Model Lake : 4.583E+008  hours   (1.91E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00023         66.1         1000       
   Water     45.9            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr




                    

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