ChemSpider 2D Image | Dimaprit | C6H15N3S

Dimaprit

  • Molecular FormulaC6H15N3S
  • Average mass161.268 Da
  • Monoisotopic mass161.098663 Da
  • ChemSpider ID2968

More details:






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

3-(Dimethylamino)propyl carbamimidothioate [ACD/IUPAC Name]
3-(Dimethylamino)propylcarbamimidothioat [German] [ACD/IUPAC Name]
65119-89-3 [RN]
Carbamimidothioate de 3-(diméthylamino)propyle [French] [ACD/IUPAC Name]
Carbamimidothioic acid, 3-(dimethylamino)propyl ester [ACD/Index Name]
Dimaprit [Wiki]
UNII-ZZQ699148P
ZZQ699148P
(3-dimethylaminopropylthio)formamidine
[3-(dimethylamino)propyl]thiocarboxamidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/25069014 [DBID]
BRN 2350552 [DBID]
NCGC00016775-01 [DBID]
NCGC00024621-01 [DBID]
Prestwick0_000983 [DBID]
Prestwick1_000983 [DBID]
SPBio_002946 [DBID]
Tocris-0506 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 236.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 97.0±27.9 °C
Index of Refraction: 1.534
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -3.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 146.1±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00441  (Modified Grain method)
    Subcooled liquid VP: 0.01 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):  2.951e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.171E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -10.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.1818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2966
   Biowin6 (MITI Non-Linear Model):   0.1622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3199
 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):  1.33 Pa (0.01 mm Hg)
  Log Koa (Koawin est  ): 10.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  0.00745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-005 
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  0.373 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.2875 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.8
      Log Koc:  2.586 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.507E+008  hours   (1.461E+007 days)
    Half-Life from Model Lake : 3.826E+009  hours   (1.594E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.9e-005        2.29         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr




                    

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