ChemSpider 2D Image | Dopastin | C9H17N3O3

Dopastin

  • Molecular FormulaC9H17N3O3
  • Average mass215.250 Da
  • Monoisotopic mass215.126984 Da
  • ChemSpider ID4939169
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2E)-N-{(2S)-2-[Hydroxy(nitroso)amino]-3-methylbutyl}-2-butenamid [German] [ACD/IUPAC Name]
(2E)-N-{(2S)-2-[Hydroxy(nitroso)amino]-3-methylbutyl}-2-butenamide [ACD/IUPAC Name]
(2E)-N-{(2S)-2-[Hydroxy(nitroso)amino]-3-méthylbutyl}-2-buténamide [French] [ACD/IUPAC Name]
(2E)-N-{(2S)-2-[Hydroxy(nitroso)amino]-3-methylbutyl}but-2-enamide
[S-(E)]- N-[2-(Hydroxynitrosoamino)-3-methylbutyl]-2-butenamide
2-Butenamide, N-[(2S)-2-(hydroxynitrosoamino)-3-methylbutyl]-, (2E)- [ACD/Index Name]
37134-80-8 [RN]
Dopastin [Wiki]
N-(2-Nitrosohydroxylamino-3-methylbutyl)crotonamide
(2E)-N-[(2S)-2-[HYDROXY(NITROSO)AMINO]-3-METHYLBUTYL]BUT-2-ENAMIDE
More...

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

F8KR5E0EHC [DBID]
NSC 252927 [DBID]
UNII:F8KR5E0EHC [DBID]
UNII-F8KR5E0EHC [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.512
Molar Refractivity: 56.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.00
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.80
Polar Surface Area: 82 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 187.0±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-008 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):  1.293e+004
       log Kow used: 0.53 (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
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -13.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8552
   Biowin2 (Non-Linear Model)     :   0.9336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1601
   Biowin6 (MITI Non-Linear Model):   0.0789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4233
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 13.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1027 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  62.7627 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.136 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.045 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1987
      Log Koc:  3.298 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.335E+011  hours   (2.223E+010 days)
    Half-Life from Model Lake :  5.82E+012  hours   (2.425E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.17e-006       3.93         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form