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Search term: 56541-14-1 (Found by approved synonym)
ChemSpider 2D Image | 1-Cyclopropylthiourea | C4H8N2S

1-Cyclopropylthiourea

  • Molecular FormulaC4H8N2S
  • Average mass116.185 Da
  • Monoisotopic mass116.040817 Da
  • ChemSpider ID1905189

More details:

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

1-Cyclopropylthioharnstoff [German] [ACD/IUPAC Name]
1-Cyclopropylthiourea [ACD/IUPAC Name]
1-Cyclopropylthiourée [French] [ACD/IUPAC Name]
56541-14-1 [RN]
N-cyclopropylthiourea
Thiourea, N-cyclopropyl- [ACD/Index Name]
[56541-14-1] [RN]
1H-Pyrazolo[3,4-d]pyrimidine, 3-methoxy-4,6-bis(methylsulfonyl)- [ACD/Index Name]
3-cyclopropylthioureido
BD230508
More...

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

CCRIS 4693 [DBID]
ZINC03440524 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 201.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 75.9±22.6 °C
    Index of Refraction: 1.622
    Molar Refractivity: 32.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.34
    ACD/LogD (pH 5.5): -0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.49
    ACD/LogD (pH 7.4): -0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.49
    Polar Surface Area: 70 Å2
    Polarizability: 13.0±0.5 10-24cm3
    Surface Tension: 63.1±5.0 dyne/cm
    Molar Volume: 93.4±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.213  (Modified Grain method)
    Subcooled liquid VP: 0.231 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):  5.679e+004
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9706.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.734E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -4.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8882  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5450
   Biowin6 (MITI Non-Linear Model):   0.5990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0676
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  30.8 Pa (0.231 mm Hg)
  Log Koa (Koawin est  ): 4.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-008 
       Octanol/air (Koa) model:  1.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.52E-006 
       Mackay model           :  7.79E-006 
       Octanol/air (Koa) model:  1.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6024 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.66E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.815
      Log Koc:  0.449 

 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:  2.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2347  hours   (97.8 days)
    Half-Life from Model Lake :  2.57E+004  hours   (1071 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.416           3.03         1000       
   Water     47.4            360          1000       
   Soil      52.1            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 347 hr

    Click to predict properties on the Chemicalize site


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