ChemSpider 2D Image | SDMA | C8H18N4O2

SDMA

  • Molecular FormulaC8H18N4O2
  • Average mass202.254 Da
  • Monoisotopic mass202.142975 Da
  • ChemSpider ID147942

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

30344-00-4 [RN]
L-Ornithine, N5-[(Z)-(methylamino)(methylimino)methyl]- [ACD/Index Name]
N5-(N,N'-Dimethylcarbamimidoyl)-L-ornithin [German] [ACD/IUPAC Name]
N5-(N,N'-Dimethylcarbamimidoyl)-L-ornithine [ACD/IUPAC Name]
N5-(N,N'-Diméthylcarbamimidoyl)-L-ornithine [French] [ACD/IUPAC Name]
SDMA
symmetric dimethylarginine
"N3, N4-DIMETHYLARGININE"
(2S)-2-amino-5-(N',N''-dimethylcarbamimidamido)pentanoic acid
(2S)-2-amino-5-[(E)-1,2-dimethylcarbamimidamido]pentanoic acid
More...

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

49787G1ULV [DBID]
UNII:49787G1ULV [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Amide; Food Toxin; Metabolite; Uremic Toxin; Natural Compound Toxin, Toxin-Target Database T3D4176

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. 204398
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 204398

    • Chemical Class:

      A <stereo>L</stereo>-arginine derivative having two methyl groups at the <element>N</element><smallsup><locant>omega</locant></smallsup>- and <element>N</element>'<smallsup><locant>omega</locant></sm allsup>-positions ChEBI CHEBI:25682, CHEBI:61914
      A L-arginine derivative having two methyl groups at the Nomega- and N'omega-positions ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:25682
      An amino acid zwitterion obtained from <element>N</element><smallsup><locant>omega</locant></smallsup>,<element>N</element>'<smallsup><locant>omega</locant></smallsup>-dimethyl-<stereo>L</stereo>-argi nine by transfer of a proton from the carboxylic acid group to the <locant>alpha</locant>-amino group. ChEBI CHEBI:25682, CHEBI:61914
      An amino acid zwitterion obtained from Nomega,N'omega-dimethyl-L-argi; nine by transfer of a proton from the carboxylic acid group to the alpha-amino group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61914

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

Density: 1.2±0.1 g/cm3
Boiling Point: 367.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.5±6.0 kJ/mol
Flash Point: 176.2±30.7 °C
Index of Refraction: 1.540
Molar Refractivity: 51.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -4.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 165.1±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) =  -2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-006 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):  1.299e+005
       log Kow used: -2.99 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.937E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.99  (KowWin est)
  Log Kaw used:  -15.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8778
   Biowin2 (Non-Linear Model)     :   0.8687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1413  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4233
   Biowin6 (MITI Non-Linear Model):   0.2252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9531
 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):  0.000296 Pa (2.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.268 
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.0747 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.52
      Log Koc:  1.767 

 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: -2.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.419E+013  hours   (3.925E+012 days)
    Half-Life from Model Lake : 1.028E+015  hours   (4.281E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.87e-010       1.43         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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